{1-[(3-aminophenyl)methyl]piperidin-4-yl}methanol

• ChemBase ID: 267490
• Molecular Formular: C13H20N2O
• Molecular Mass: 220.3107
• Monoisotopic Mass: 220.15756327
• SMILES: N1(Cc2cc(N)ccc2)CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)Cc1cccc(c1)N
• InChI: InChI=1S/C13H20N2O/c14-13-3-1-2-12(8-13)9-15-6-4-11(10-16)5-7-15/h1-3,8,11,16H,4-7,9-10,14H2
• InChIKey: SQCGHKYCWVXBPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(3-aminophenyl)methyl]piperidin-4-yl}methanol
• IUPAC Traditional name: {1-[(3-aminophenyl)methyl]piperidin-4-yl}methanol
• Synonyms: {1-[(3-aminophenyl)methyl]piperidin-4-yl}methanol

Database IDs

• MDL Number: MFCD11132973
• PubChem SID: 164323400
• PubChem CID: 43133091

CALCULATED PROPERTIES

• Log P: 0.86437696
• Molar Refractivity: 67.8434 cm^3
• Polarizability: 25.781212 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 15.46719
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3847117
• LogD (pH = 7.4): -0.83592397

PROPERTIES

Physical Property

• Melting Point: 89 - 91°C
• Hydrophobicity(logP): 0.474

Product Information

• Purity: 95%