3-(4-benzylpiperidin-1-yl)propan-1-amine

• ChemBase ID: 17431
• Molecular Formular: C15H24N2
• Molecular Mass: 232.36446
• Monoisotopic Mass: 232.19394878
• SMILES: C1(Cc2ccccc2)CCN(CC1)CCCN
• Canonical SMILES: NCCCN1CCC(CC1)Cc1ccccc1
• InChI: InChI=1S/C15H24N2/c16-9-4-10-17-11-7-15(8-12-17)13-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-13,16H2
• InChIKey: DZTJTVGIWWYMBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-benzylpiperidin-1-yl)propan-1-amine
• IUPAC Traditional name: 3-(4-benzylpiperidin-1-yl)propan-1-amine
• Synonyms: 3-(4-Benzyl-piperidin-1-yl)-propylamine

Database IDs

• MDL Number: MFCD06007724
• PubChem SID: 160980738
• PubChem CID: 2235157

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.9130902
• LogD (pH = 7.4): -1.8353343
• Log P: 2.1689034
• Molar Refractivity: 74.1899 cm^3
• Polarizability: 29.216806 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false