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

• ChemBase ID: 34914
• Molecular Formular: C15H24N2O
• Molecular Mass: 248.36386
• Monoisotopic Mass: 248.1888634
• SMILES: N1(CCC(NCc2ccc(cc2)OC)CC1)CC
• Canonical SMILES: CCN1CCC(CC1)NCc1ccc(cc1)OC
• InChI: InChI=1S/C15H24N2O/c1-3-17-10-8-14(9-11-17)16-12-13-4-6-15(18-2)7-5-13/h4-7,14,16H,3,8-12H2,1-2H3
• InChIKey: YIFXVZMSWRQMJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01653633
• PubChem SID: 160998221
• PubChem CID: 3829157

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.629259
• LogD (pH = 7.4): -1.2516122
• Log P: 1.7575375
• Molar Refractivity: 75.9689 cm^3
• Polarizability: 29.925835 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false