4-(3-{[(butan-2-yl)(methyl)amino]methyl}phenyl)piperidin-4-ol

• ChemBase ID: 34892
• Molecular Formular: C17H28N2O
• Molecular Mass: 276.41702
• Monoisotopic Mass: 276.22016353
• SMILES: C1(c2cc(CN(C(CC)C)C)ccc2)(CCNCC1)O
• Canonical SMILES: CCC(N(Cc1cccc(c1)C1(O)CCNCC1)C)C
• InChI: InChI=1S/C17H28N2O/c1-4-14(2)19(3)13-15-6-5-7-16(12-15)17(20)8-10-18-11-9-17/h5-7,12,14,18,20H,4,8-11,13H2,1-3H3
• InChIKey: VLOFATMPYBXDQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{[(butan-2-yl)(methyl)amino]methyl}phenyl)piperidin-4-ol
• IUPAC Traditional name: 4-(3-{[methyl(sec-butyl)amino]methyl}phenyl)piperidin-4-ol
• Synonyms: 4-(3-{[sec-Butyl(methyl)amino]methyl}phenyl)-piperidin-4-ol

Database IDs

• MDL Number: MFCD12027149
• PubChem SID: 160998199
• PubChem CID: 25219559

CALCULATED PROPERTIES

• Acid pKa: 13.981654
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.5610924
• LogD (pH = 7.4): -2.2156947
• Log P: 2.010725
• Molar Refractivity: 85.154 cm^3
• Polarizability: 33.55254 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false