4-[(phenylamino)methyl]piperidin-4-ol

• ChemBase ID: 61592
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: C1(CNc2ccccc2)(CCNCC1)O
• Canonical SMILES: OC1(CCNCC1)CNc1ccccc1
• InChI: InChI=1S/C12H18N2O/c15-12(6-8-13-9-7-12)10-14-11-4-2-1-3-5-11/h1-5,13-15H,6-10H2
• InChIKey: BGZVNEQHXCWLLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(phenylamino)methyl]piperidin-4-ol
• IUPAC Traditional name: 4-[(phenylamino)methyl]piperidin-4-ol
• Synonyms: 4-[(Phenylamino)methyl]piperidin-4-ol

Database IDs

• MDL Number: MFCD19686122
• PubChem SID: 162027333
• PubChem CID: 56773843

CALCULATED PROPERTIES

• Acid pKa: 14.326185
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.900085
• LogD (pH = 7.4): -1.9387966
• Log P: 0.32344884
• Molar Refractivity: 62.5901 cm^3
• Polarizability: 23.940588 Å^3
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146 °C; 144-146°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%