N-Methylhomoveratrylamine

HCID 77039

Substructure search Find similar structures

Basic information

CAS: 3490-06-0
Standard SMILES: CNCCc1ccc(OC)c(OC)c1
InChIKey: HNJWKRMESUMDQE-UHFFFAOYSA-N
Molecular formula: C11H17NO2
Average molar mass: 195.26 g/mol
Monoisotopic mass: 195.12592878

Overview

N-methylhomoveratrylamine has been reported in Echinocereus cinerascens, Ariocarpus scaphirostris, and other organisms with data available.

Names & identifiers

Preferred name: N-Methylhomoveratrylamine
IUPAC: 2-(3,4-dimethoxyphenyl)-N-methylethanamine
English name: N-Methylhomoveratrylamine
Molecular formula: C11H17NO2
Molecular weight: 195.26

Names & synonyms

N-Methylhomoveratrylamine3490-06-02-(3,4-dimethoxyphenyl)-N-methylethanamineUNII-5H5ZH95EHGBenzeneethanamine, 3,4-dimethoxy-N-methyl-5H5ZH95EHGEINECS 222-483-9NSC 187772NSC-187772DTXSID70188460EC 222-483-9N-Methyl-2-(3,4-dimethoxyphenyl)ethylamine

Show more names

2-(3,4-dimethoxyphenyl)-N-methylethan-1-amineAURORA KA-7753AKOS BBS-00006509Verapamil Impurity BVerapamil EP Impurity B3,4-DIMETHOXY-N-METHYLPHENETHYLAMINEN-Methyl-3,4-dimethoxyphenethylamine3,4-DiMethoxy-β-phenethylMethylaMine

N-(3,4-DIMETHOXYPHENETHYL)-N-METHYLAMINEVERAPAMIL HYDROCHLORIDE IMPURITY B [EP IMPURITY]VERAPAMIL HYDROCHLORIDE IMPURITY B (EP IMPURITY)RefChem:163837DTXCID00110951222-483-9HNJWKRMESUMDQE-UHFFFAOYSA-N2-(3,4-Dimethoxyphenyl)-N-methylethylamine

Database identifiers

CAS: 3490-06-0
PubChem CID: 77039
DTXSID: DTXSID70188460
ChEMBL: CHEMBL1404381
UNII: 5H5ZH95EHG
EC Number: 222-483-9
Nikkaji: J216.153B

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 30.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 14
Formal charge: 0
Complexity: 152

Experimental & physicochemical properties

Solubility>29.3 [ug/mL] (The mean of the results at pH 7.4)

Physicochemical properties

Boiling point: 160 · 160-161 °C13 mm Hg(lit.)
Density: 1.059 g/mL · 1.059 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.533(lit.)
Flash point: 230 °F · >230 °F
solubility: Chloroform (Soluble), Methanol (Soluble)
pka: 10.16 · 10.16±0.10(Predicted)
form: Oil
color: Colourless to Pale Yellow
LogP: 1.304 · 1.304
CAS DataBase Reference: 3490 · 3490-06-0(CAS DataBase Reference)
FDA UNII: 5 H5ZH95EHG · 5H5ZH95EHG
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P305+P351+P338
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-37/39
RIDADR: 1760 · 1760
WGK Germany: 3 · 3
HazardClass: 8 · 8
PackingGroup: III
HS Code: 29222990 · 29222990
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H302 (59.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 174 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationStatus: Active Update: 11-06-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/6861

Hazard Classes and CategoriesAcute Tox. 4 (59.8%)

Safety data

wgk: 3
ridadr: 1760
hs_code: 29222990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-37/39
hazard_class: 8
packing_group: III
Hazard statements: H315-H319-H335
REACH Registrations: Active
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P261-P305+P351+P338