[2-(3,4-dimethoxyphenyl)ethyl](methyl)amine hydrochloride

• ChemBase ID: 151926
• Molecular Formular: C11H18ClNO2
• Molecular Mass: 231.71912
• Monoisotopic Mass: 231.1026065
• SMILES: CNCCc1ccc(c(c1)OC)OC.Cl
• Canonical SMILES: CNCCc1ccc(c(c1)OC)OC.Cl
• InChI: InChI=1S/C11H17NO2.ClH/c1-12-7-6-9-4-5-10(13-2)11(8-9)14-3;/h4-5,8,12H,6-7H2,1-3H3;1H
• InChIKey: BGEONUMCBIQUTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3,4-dimethoxyphenyl)ethyl](methyl)amine hydrochloride
• IUPAC Traditional name: [2-(3,4-dimethoxyphenyl)ethyl](methyl)amine hydrochloride
• Synonyms: N-Methylhomoveratrylamine hydrochloride; 3,4-Dimethoxy-N-methylphenethylamine hydrochloride; N-甲基高藜芦胺 盐酸盐; 3,4-二甲氧基-N-甲基苯乙胺 盐酸盐

Database IDs

• CAS Number: 13078-76-7
• EC Number: 235-981-6
• MDL Number: MFCD00067697
• PubChem SID: 162246072; 24860256
• PubChem CID: 197910

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7171509
• LogD (pH = 7.4): -1.062478
• Log P: 1.5049133
• Molar Refractivity: 56.9874 cm^3
• Polarizability: 22.337032 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-142 °C(lit.)
• Flash Point: 113 °C; 235.4 °F

Safety Information

• RTECS: SH3237000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: (CH3O)2C6H3CH2CH2NHCH3·HCl

DETAILS

Sigma Aldrich - 334782

Packaging
25 g in glass bottle