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

• ChemBase ID: 18281
• Molecular Formular: C10H15NO2
• Molecular Mass: 181.2316
• Monoisotopic Mass: 181.11027873
• SMILES: c1(c(ccc(c1)CNC)OC)OC
• Canonical SMILES: CNCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C10H15NO2/c1-11-7-8-4-5-9(12-2)10(6-8)13-3/h4-6,11H,7H2,1-3H3
• InChIKey: XQODFBIAQVJQHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3,4-dimethoxyphenyl)methyl](methyl)amine
• IUPAC Traditional name: [(3,4-dimethoxyphenyl)methyl](methyl)amine
• Synonyms: (3,4-Dimethoxy-benzyl)-methyl-amine; (3,4-dimethoxybenzyl)methylamine; 3,4-Dimethoxy-N-methylbenzylamine; 3,4-二甲氧基-N-甲基苄胺

Database IDs

• CAS Number: 63-64-9
• MDL Number: MFCD00837593
• PubChem SID: 160981588; 24882383
• PubChem CID: 592161

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9465634
• LogD (pH = 7.4): -0.80174524
• Log P: 1.2162521
• Molar Refractivity: 52.2324 cm^3
• Polarizability: 20.569063 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 103-106 °C/0.5 mmHg(lit.)
• Flash Point: >110 °C; >230 °F
• Density: 0.951 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5410(lit.)

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/38
• Safety Statements: 26-36/37
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: 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: (H3CO)2C6H3CH2NHCH3

DETAILS

Sigma Aldrich - 631086

Packaging
1, 5 g in glass bottle