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

• ChemBase ID: 284912
• Molecular Formular: C13H20N2O
• Molecular Mass: 220.3107
• Monoisotopic Mass: 220.15756327
• SMILES: N1(CCC(CC1)O)CCc1ccc(N)cc1
• Canonical SMILES: OC1CCN(CC1)CCc1ccc(cc1)N
• InChI: InChI=1S/C13H20N2O/c14-12-3-1-11(2-4-12)5-8-15-9-6-13(16)7-10-15/h1-4,13,16H,5-10,14H2
• InChIKey: QCQDYYNVFTYERU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12190324
• PubChem SID: 180670443
• PubChem CID: 43519575

CALCULATED PROPERTIES

• Acid pKa: 15.179289
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.5908227
• LogD (pH = 7.4): -1.0347515
• Log P: 0.6924374
• Molar Refractivity: 67.7804 cm^3
• Polarizability: 25.704638 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.164

Product Information

• Purity: 95%