(2H-1,3-benzodioxol-5-ylmethyl)[(2-methoxyphenyl)methyl]amine

• ChemBase ID: 11195
• Molecular Formular: C16H17NO3
• Molecular Mass: 271.31108
• Monoisotopic Mass: 271.12084341
• SMILES: c12c(OCO1)ccc(c2)CNCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H17NO3/c1-18-14-5-3-2-4-13(14)10-17-9-12-6-7-15-16(8-12)20-11-19-15/h2-8,17H,9-11H2,1H3
• InChIKey: MOXFWQPWQPWGMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2H-1,3-benzodioxol-5-ylmethyl)[(2-methoxyphenyl)methyl]amine
• IUPAC Traditional name: (2H-1,3-benzodioxol-5-ylmethyl)[(2-methoxyphenyl)methyl]amine
• Synonyms: Benzo[1,3]dioxol-5-ylmethyl-(2-methoxy-benzyl)-amine

Database IDs

• CAS Number: 418774-45-5
• MDL Number: MFCD01454557
• PubChem SID: 160974502
• PubChem CID: 781272

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.06694093
• LogD (pH = 7.4): 1.78649
• Log P: 2.7216299
• Molar Refractivity: 76.1487 cm^3
• Polarizability: 30.105284 Å^3
• Polar Surface Area: 39.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false