1-[(3-aminophenyl)methyl]piperidin-4-ol

• ChemBase ID: 256018
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: N1(Cc2cc(N)ccc2)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)Cc1cccc(c1)N
• InChI: InChI=1S/C12H18N2O/c13-11-3-1-2-10(8-11)9-14-6-4-12(15)5-7-14/h1-3,8,12,15H,4-7,9,13H2
• InChIKey: URVMBDCFIVHKBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-aminophenyl)methyl]piperidin-4-ol
• IUPAC Traditional name: 1-[(3-aminophenyl)methyl]piperidin-4-ol
• Synonyms: 1-(3-aminobenzyl)piperidin-4-ol

Database IDs

• MDL Number: MFCD09813329
• PubChem SID: 164311928
• PubChem CID: 20121155

CALCULATED PROPERTIES

• Acid pKa: 15.179255
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.739702
• LogD (pH = 7.4): -1.0951443
• Log P: 0.40377623
• Molar Refractivity: 63.0254 cm^3
• Polarizability: 23.936642 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): -0.145

Product Information

• Purity: 95%