benzyl[2-(4-methoxyphenyl)ethyl]amine hydrochloride

• ChemBase ID: 32195
• Molecular Formular: C16H20ClNO
• Molecular Mass: 277.7891
• Monoisotopic Mass: 277.12334195
• SMILES: c1(ccc(cc1)CCNCc1ccccc1)OC.Cl
• Canonical SMILES: COc1ccc(cc1)CCNCc1ccccc1.Cl
• InChI: InChI=1S/C16H19NO.ClH/c1-18-16-9-7-14(8-10-16)11-12-17-13-15-5-3-2-4-6-15;/h2-10,17H,11-13H2,1H3;1H
• InChIKey: MPWQIMSXIOOWGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl[2-(4-methoxyphenyl)ethyl]amine hydrochloride
• IUPAC Traditional name: benzyl[2-(4-methoxyphenyl)ethyl]amine hydrochloride
• Synonyms: N-Benzyl-2-(4-methoxyphenyl)-1-ethanamine hydrochloride

Database IDs

• MDL Number: MFCD11226485
• PubChem SID: 160995502
• PubChem CID: 25049778

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.17615367
• LogD (pH = 7.4): 0.9826646
• Log P: 3.3870578
• Molar Refractivity: 75.1368 cm^3
• Polarizability: 29.468449 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false