ContaminantDB: Nomifensine

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:44:24 UTC

Update Date

2026-04-06 04:25:31 UTC

Accession Number

CHEM016812

Identification

Common Name

Nomifensine

Class

Small Molecule

Description

An N-methylated tetrahydroisoquinoline carrying phenyl and amino substituents at positions C-4 and C-8, respectively.

Contaminant Sources

STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(+-)-Nomifensin	ChEBI
(+-)-Nomifensine	ChEBI
2-Methyl-4-phenyl-1,2,3,4-tetrahydro-isoquinolin-8-ylamine	ChEBI
8-Amino-2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinoline	ChEBI
D,L-Nomifensine	ChEBI
Nomifenison	ChEBI
Nomifensin	ChEBI
Nomifensina	ChEBI
Nomifensinum	ChEBI
Nomiphensine	ChEBI
R/S-nomifensine	ChEBI
Hoe 984	MeSH
Hoe-984	MeSH
Linamiphen	MeSH
Maleate, nomifensine	MeSH
Merital	MeSH
Nomifensine maleate	MeSH
Nomifensine maleate (1:1)	MeSH

Chemical Formula

C₁₆H₁₈N₂

Average Molecular Mass

238.328 g/mol

Monoisotopic Mass

238.147 g/mol

CAS Registry Number

24526-64-5

IUPAC Name

2-methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolin-8-amine

Traditional Name

nomifensine

SMILES

CN1CC(C2=CC=CC=C2)C2=C(C1)C(N)=CC=C2

InChI Identifier

InChI=1S/C16H18N2/c1-18-10-14(12-6-3-2-4-7-12)13-8-5-9-16(17)15(13)11-18/h2-9,14H,10-11,17H2,1H3

InChI Key

XXPANQJNYNUNES-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 4-phenyltetrahydroisoquinolines. 4-phenyltetrahydroisoquinolines are compounds containing a phenyl group attached to the C4-atom of a tetrahydroisoquinoline moiety.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrahydroisoquinolines

Sub Class

4-phenyltetrahydroisoquinolines

Direct Parent

4-phenyltetrahydroisoquinolines

Alternative Parents

Substituents

4-phenyltetrahydroisoquinoline
Aminoquinoline
Aralkylamine
Benzenoid
Monocyclic benzene moiety
Tertiary aliphatic amine
Tertiary amine
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

isoquinolines (CHEBI:116225 )

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	0.32 g/L	ALOGPS
logP	2.94	ALOGPS
logP	2.62	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Basic)	8.88	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.26 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	77.18 m³·mol⁻¹	ChemAxon
Polarizability	27.56 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	splash10-0072-0970000000-ad3c343f6ca7a3cb9820	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-00lm-2940000000-7452f23561e71b6e5f4a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-000i-0290000000-aa9e7f721070bb0efac0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-000i-0090000000-9b5661cbfd28f31b72a9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-00lm-2940000000-fd95609b0f83c449fc1e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-015c-2900000000-1fc47bf732f7fe98aac4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-015c-2900000000-3295b45d4791d9153cb4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-00l6-3900000000-6d615d80f77aabb59983	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0079-0190000000-745862c4f89a54e632cc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0077-3980000000-9e714093a641e3d13424	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0kc7-1910000000-b630745ed8db1f8a5799	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0090000000-e1d4264595b4b490c554	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0190000000-ec66f46afc099fca91fd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00fu-6690000000-a62b409ce47dcc5fade0	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

DB04821

HMDB ID

HMDB0255702

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

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=1502708

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24766210

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=7189402

Nomifensine (CHEM016812)

Structure for CHEM016812: Nomifensine