1-benzyl-N-[(4-methoxyphenyl)methyl]piperidin-4-amine

• ChemBase ID: 34916
• Molecular Formular: C20H26N2O
• Molecular Mass: 310.43324
• Monoisotopic Mass: 310.20451346
• SMILES: N1(Cc2ccccc2)CCC(NCc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CNC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C20H26N2O/c1-23-20-9-7-17(8-10-20)15-21-19-11-13-22(14-12-19)16-18-5-3-2-4-6-18/h2-10,19,21H,11-16H2,1H3
• InChIKey: YIMSPZSPOCILQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N-[(4-methoxyphenyl)methyl]piperidin-4-amine
• IUPAC Traditional name: 1-benzyl-N-[(4-methoxyphenyl)methyl]piperidin-4-amine
• Synonyms: 1-Benzyl-N-(4-methoxybenzyl)piperidin-4-amine

Database IDs

• MDL Number: MFCD01653620
• PubChem SID: 160998223
• PubChem CID: 784035

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.026931
• LogD (pH = 7.4): 0.3011334
• Log P: 3.1252027
• Molar Refractivity: 95.8329 cm^3
• Polarizability: 37.70998 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false