{1-[4-(aminomethyl)phenyl]piperidin-4-yl}methanol

• ChemBase ID: 259965
• Molecular Formular: C13H20N2O
• Molecular Mass: 220.3107
• Monoisotopic Mass: 220.15756327
• SMILES: N1(c2ccc(cc2)CN)CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)c1ccc(cc1)CN
• InChI: InChI=1S/C13H20N2O/c14-9-11-1-3-13(4-2-11)15-7-5-12(10-16)6-8-15/h1-4,12,16H,5-10,14H2
• InChIKey: PVMCVZYYRXYSKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03787065
• PubChem SID: 164315875
• PubChem CID: 1472924

CALCULATED PROPERTIES

• Acid pKa: 15.467152
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1527417
• LogD (pH = 7.4): -1.1804396
• Log P: 0.9857184
• Molar Refractivity: 67.5023 cm^3
• Polarizability: 25.779428 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 0.984

Product Information

• Purity: 95%