{1-[(4-aminophenyl)methyl]piperidin-4-yl}methanol

• ChemBase ID: 266784
• Molecular Formular: C13H20N2O
• Molecular Mass: 220.3107
• Monoisotopic Mass: 220.15756327
• SMILES: N1(Cc2ccc(N)cc2)CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)Cc1ccc(cc1)N
• InChI: InChI=1S/C13H20N2O/c14-13-3-1-11(2-4-13)9-15-7-5-12(10-16)6-8-15/h1-4,12,16H,5-10,14H2
• InChIKey: ZWVNZSBNYYVKIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(4-aminophenyl)methyl]piperidin-4-yl}methanol
• IUPAC Traditional name: {1-[(4-aminophenyl)methyl]piperidin-4-yl}methanol
• Synonyms: {1-[(4-aminophenyl)methyl]piperidin-4-yl}methanol

Database IDs

• MDL Number: MFCD11132976
• PubChem SID: 164322694
• PubChem CID: 43133104

CALCULATED PROPERTIES

• Acid pKa: 15.467189
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3551373
• LogD (pH = 7.4): -0.7710828
• Log P: 0.86437696
• Molar Refractivity: 67.8434 cm^3
• Polarizability: 25.781174 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 165 - 167°C
• Hydrophobicity(logP): 0.474

Product Information

• Purity: 95%