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

• ChemBase ID: 121856
• Molecular Formular: C11H17NO2
• Molecular Mass: 195.25818
• Monoisotopic Mass: 195.12592879
• SMILES: c1(c(ccc(c1)CCNC)OC)OC
• Canonical SMILES: CNCCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C11H17NO2/c1-12-7-6-9-4-5-10(13-2)11(8-9)14-3/h4-5,8,12H,6-7H2,1-3H3
• InChIKey: HNJWKRMESUMDQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3,4-dimethoxyphenyl)ethyl](methyl)amine
• IUPAC Traditional name: [2-(3,4-dimethoxyphenyl)ethyl](methyl)amine
• Synonyms: 2-(3,4-dimethoxyphenyl)-N-methylethanamine; 3,4-Dimethoxy-N-methylphenethylamine; N-Methylhomoveratrylamine; 3,4-二甲氧基-N-甲基苯胺; N-甲基-2-(3,4-二甲氧基苯基)乙胺

Database IDs

• CAS Number: 3490-06-0
• EC Number: 222-483-9
• MDL Number: MFCD00067696
• PubChem SID: 24860255; 162216209
• PubChem CID: 77039

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

• Boiling Point: 160-161 °C/13 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.059 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.533(lit.)

Safety Information

• 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: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Linear Formula: (CH3O)2C6H3CH2CH2NHCH3

DETAILS

Sigma Aldrich - 334774

Packaging
25 g in glass bottle