1-[(2-aminophenyl)methyl]piperidin-4-ol

• ChemBase ID: 266454
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: N1(Cc2c(N)cccc2)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)Cc1ccccc1N
• InChI: InChI=1S/C12H18N2O/c13-12-4-2-1-3-10(12)9-14-7-5-11(15)6-8-14/h1-4,11,15H,5-9,13H2
• InChIKey: PSQACRYGRXVOCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-aminophenyl)methyl]piperidin-4-ol
• IUPAC Traditional name: 1-[(2-aminophenyl)methyl]piperidin-4-ol
• Synonyms: 1-[(2-aminophenyl)methyl]piperidin-4-ol

Database IDs

• MDL Number: MFCD09805466
• PubChem SID: 164322364
• PubChem CID: 18919891

CALCULATED PROPERTIES

• Acid pKa: 15.179255
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.610738
• LogD (pH = 7.4): -0.9008197
• Log P: 0.40377623
• Molar Refractivity: 63.0254 cm^3
• Polarizability: 23.93689 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Hydrophobicity(logP): -0.195

Product Information

• Purity: 95%