ContaminantDB: N,N-dimethyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine oxalate

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:22:38 UTC

Update Date

2016-11-09 01:23:09 UTC

Accession Number

CHEM044564

Identification

Common Name

N,N-dimethyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine oxalate

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₉H₂₁NOS

Average Molecular Mass

311.440 g/mol

Monoisotopic Mass

311.134 g/mol

CAS Registry Number

116817-12-0

IUPAC Name

dimethyl[3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propyl]amine

Traditional Name

dimethyl[3-(naphthalen-1-yloxy)-3-(thiophen-2-yl)propyl]amine

SMILES

CN(C)CCC(OC1=CC=CC2=CC=CC=C12)C1=CC=CS1

InChI Identifier

InChI=1S/C19H21NOS/c1-20(2)13-12-18(19-11-6-14-22-19)21-17-10-5-8-15-7-3-4-9-16(15)17/h3-11,14,18H,12-13H2,1-2H3

InChI Key

JFTURWWGPMTABQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Not Available

Direct Parent

Naphthalenes

Alternative Parents

Substituents

Naphthalene
Alkyl aryl ether
Aralkylamine
Thiophene
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Organoheterocyclic compound
Ether
Organopnictogen compound
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Amine
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.007 g/L	ALOGPS
logP	4.93	ALOGPS
logP	4.58	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Basic)	8.89	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	12.47 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	93.03 m³·mol⁻¹	ChemAxon
Polarizability	35.06 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	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0029000000-170174ee241f100e9bdf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-07vi-6394000000-9a9fe21deaa25067482e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pbj-6910000000-9a4cc35862ef9e9809b2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0309000000-4dbf71fb16856a185412	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03dl-5496000000-e72b4b0dad02c920327f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4l-9800000000-9a85465f575aac5d8a77	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

Not Available

HMDB ID

Not Available

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

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

11573192

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

N,N-dimethyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine oxalate (CHEM044564)

Structure for CHEM044564: N,N-dimethyl-3-(1-naphthyloxy)-3-(2-thienyl)propan-1-amine oxalate