1-[2-(aminomethyl)phenyl]piperidin-4-ol

• ChemBase ID: 49108
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: N1(c2c(CN)cccc2)CCC(CC1)O
• Canonical SMILES: NCc1ccccc1N1CCC(CC1)O
• InChI: InChI=1S/C12H18N2O/c13-9-10-3-1-2-4-12(10)14-7-5-11(15)6-8-14/h1-4,11,15H,5-9,13H2
• InChIKey: NLBUCGMFIGDKOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(aminomethyl)phenyl]piperidin-4-ol
• IUPAC Traditional name: 1-[2-(aminomethyl)phenyl]piperidin-4-ol
• Synonyms: 1-[2-(Aminomethyl)phenyl]-4-piperidinol

Database IDs

• CAS Number: 887580-19-0
• MDL Number: MFCD06656912
• PubChem SID: 162053871
• PubChem CID: 28600844

CALCULATED PROPERTIES

• Acid pKa: 15.177862
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4006763
• LogD (pH = 7.4): -1.1391352
• Log P: 0.5251177
• Molar Refractivity: 62.6843 cm^3
• Polarizability: 23.935139 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false