(2H-1,3-benzodioxol-5-ylmethyl)[(4-methoxyphenyl)methyl]amine hydrochloride

• ChemBase ID: 11099
• Molecular Formular: C16H18ClNO3
• Molecular Mass: 307.77202
• Monoisotopic Mass: 307.09752112
• SMILES: c12c(OCO1)ccc(c2)CNCc1ccc(cc1)OC.Cl
• Canonical SMILES: COc1ccc(cc1)CNCc1ccc2c(c1)OCO2.Cl
• InChI: InChI=1S/C16H17NO3.ClH/c1-18-14-5-2-12(3-6-14)9-17-10-13-4-7-15-16(8-13)20-11-19-15;/h2-8,17H,9-11H2,1H3;1H
• InChIKey: GUWNFTMHCOAZTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2H-1,3-benzodioxol-5-ylmethyl)[(4-methoxyphenyl)methyl]amine hydrochloride
• IUPAC Traditional name: (2H-1,3-benzodioxol-5-ylmethyl)[(4-methoxyphenyl)methyl]amine hydrochloride
• Synonyms: Benzo[1,3]dioxol-5-ylmethyl-(4-methoxy-benzyl)-amine hydrochloride

Database IDs

• CAS Number: 436099-74-0
• MDL Number: MFCD06799783
• PubChem SID: 160974406
• PubChem CID: 45074751

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.23143746
• LogD (pH = 7.4): 1.3430307
• Log P: 2.7216299
• Molar Refractivity: 76.1487 cm^3
• Polarizability: 30.10504 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