1-[4-(aminomethyl)piperidin-1-yl]-2-phenylethan-1-one

• ChemBase ID: 285576
• Molecular Formular: C14H20N2O
• Molecular Mass: 232.3214
• Monoisotopic Mass: 232.15756327
• SMILES: N1(C(=O)Cc2ccccc2)CCC(CC1)CN
• Canonical SMILES: NCC1CCN(CC1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C14H20N2O/c15-11-13-6-8-16(9-7-13)14(17)10-12-4-2-1-3-5-12/h1-5,13H,6-11,15H2
• InChIKey: ZOIMHMPVUNOXNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(aminomethyl)piperidin-1-yl]-2-phenylethan-1-one
• IUPAC Traditional name: 1-[4-(aminomethyl)piperidin-1-yl]-2-phenylethanone
• Synonyms: 1-[4-(aminomethyl)piperidin-1-yl]-2-phenylethan-1-one

Database IDs

• MDL Number: MFCD10016306
• PubChem SID: 180671107
• PubChem CID: 12134884

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0923834
• LogD (pH = 7.4): -1.4798949
• Log P: 0.9231822
• Molar Refractivity: 69.181 cm^3
• Polarizability: 27.073105 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.881

Product Information

• Purity: 95%