1-(4-amino-3-methylphenyl)piperidin-4-ol

• ChemBase ID: 47880
• Molecular Formular: C12H18N2O
• Molecular Mass: 206.28412
• Monoisotopic Mass: 206.14191321
• SMILES: N1(c2cc(c(cc2)N)C)CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ccc(c(c1)C)N
• InChI: InChI=1S/C12H18N2O/c1-9-8-10(2-3-12(9)13)14-6-4-11(15)5-7-14/h2-3,8,11,15H,4-7,13H2,1H3
• InChIKey: HCPXOFWBBBSNEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-amino-3-methylphenyl)piperidin-4-ol
• IUPAC Traditional name: 1-(4-amino-3-methylphenyl)piperidin-4-ol
• Synonyms: 1-(4-Amino-3-methylphenyl)-4-piperidinol

Database IDs

• MDL Number: MFCD12169146
• PubChem SID: 162052643
• PubChem CID: 43436160

CALCULATED PROPERTIES

• Acid pKa: 15.177862
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.26233608
• LogD (pH = 7.4): 0.9789664
• Log P: 1.0838447
• Molar Refractivity: 63.9525 cm^3
• Polarizability: 23.469099 Å^3
• Polar Surface Area: 49.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false