methyl[(3,4,5-trimethoxyphenyl)methyl]amine

• ChemBase ID: 295661
• Molecular Formular: C11H17NO3
• Molecular Mass: 211.25758
• Monoisotopic Mass: 211.12084341
• SMILES: CNCc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: CNCc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C11H17NO3/c1-12-7-8-5-9(13-2)11(15-4)10(6-8)14-3/h5-6,12H,7H2,1-4H3
• InChIKey: LFULMNRPABTDDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(3,4,5-trimethoxyphenyl)methyl]amine
• IUPAC Traditional name: methyl[(3,4,5-trimethoxyphenyl)methyl]amine
• Synonyms: N-Methyl-3,4,5-trimethoxybenzylamine; N-METHYL-3,4,5-TRIMETHOXYBENZYLAMINE; N-甲基-3,4,5-三甲氧基苯甲胺

Database IDs

• CAS Number: 58780-82-8
• MDL Number: MFCD00798597
• PubChem SID: 180681192
• PubChem CID: 521855

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0754967
• LogD (pH = 7.4): -0.8192188
• Log P: 1.0585809
• Molar Refractivity: 58.6956 cm^3
• Polarizability: 23.089664 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%