ContaminantDB: Rimantadine

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 18:20:40 UTC

Update Date

2016-11-09 01:17:25 UTC

Accession Number

CHEM022115

Identification

Common Name

Rimantadine

Class

Small Molecule

Description

An RNA synthesis inhibitor that is used as an antiviral agent in the prophylaxis and treatment of influenza.

Contaminant Sources

HMDB Contaminants - Urine

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Rimantadin	HMDB
Rimantadine hydrochloride	HMDB
Remantadine	HMDB
Riamantadine	HMDB
Roche brand OF rimantadine hydrochloride	HMDB
Flumadine	HMDB
Forest brand OF rimantadine hydrochloride	HMDB
Hydrochloride, rimantadine	HMDB
Roflual	HMDB

Chemical Formula

C₁₂H₂₁N

Average Molecular Mass

179.302 g/mol

Monoisotopic Mass

179.167 g/mol

CAS Registry Number

13392-28-4

IUPAC Name

1-(adamantan-1-yl)ethan-1-amine

Traditional Name

rimantadine

SMILES

CC(N)C12CC3CC(CC(C3)C1)C2

InChI Identifier

InChI=1S/C12H21N/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7,13H2,1H3

InChI Key

UBCHPRBFMUDMNC-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Monoalkylamines

Alternative Parents

Substituents

Organopnictogen compound
Hydrocarbon derivative
Primary aliphatic amine
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0092 g/L	ALOGPS
logP	3.28	ALOGPS
logP	2.22	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Basic)	10.14	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	26.02 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	54.52 m³·mol⁻¹	ChemAxon
Polarizability	21.79 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9300000000-072e253cf8a14a11c5d8	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-01q9-0900000000-eba8c1b56d44c1b807c1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-03e9-0900000000-c08f5da97f667f13b1db	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-03di-1900000000-972fa1a7c772a975ad9a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-03di-2900000000-c96720c327f1f9caf8ce	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-03di-5900000000-ba6a44c981963072ddb1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-06sl-9700000000-010211db22cfecb7a5c2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-03e9-2900000000-3b569e326b02422cd07b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-03e9-0900000000-28c9c9cac86dbb9da201	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-03di-1900000000-dcacfef5e8824e3aa3d8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-03di-5900000000-098eb0cc29ddb26d19af	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-01q9-0900000000-e7204852ff38e85f23ff	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-03di-2900000000-28767a78384d85c7eeba	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-06sl-9700000000-d4d6cb98daee9ea56620	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-01q9-0900000000-1aa985766a436949d493	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01q9-0900000000-66224164e917465f0396	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01ot-0900000000-25f08f2b6963815f7cbc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-8b1a6530d47b79c8417b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0900000000-e26a8f835d107d2d4f31	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002r-1900000000-91a89b83fb869f300ec1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0900000000-c425ae0c08340f42d771	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0900000000-c425ae0c08340f42d771	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-0900000000-c425ae0c08340f42d771	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03e9-0900000000-f0c33c4349e49d87503d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0900000000-7ad2bf151198ee293836	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03dr-0900000000-6834247743bf5d789a19	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DB00478

HMDB ID

HMDB0014621

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Rimantadine (CHEM022115)

Structure for CHEM022115: Rimantadine