3-amino-2-[(4-chlorophenyl)methyl]propan-1-ol

• ChemBase ID: 256830
• Molecular Formular: C10H14ClNO
• Molecular Mass: 199.67726
• Monoisotopic Mass: 199.07639175
• SMILES: C(c1ccc(Cl)cc1)C(CN)CO
• Canonical SMILES: NCC(Cc1ccc(cc1)Cl)CO
• InChI: InChI=1S/C10H14ClNO/c11-10-3-1-8(2-4-10)5-9(6-12)7-13/h1-4,9,13H,5-7,12H2
• InChIKey: VADAEETYCLIBDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-[(4-chlorophenyl)methyl]propan-1-ol
• IUPAC Traditional name: 3-amino-2-[(4-chlorophenyl)methyl]propan-1-ol
• Synonyms: 3-amino-2-(4-chlorobenzyl)propan-1-ol

Database IDs

• MDL Number: MFCD09894887
• PubChem SID: 164312740
• PubChem CID: 24265034

CALCULATED PROPERTIES

• Acid pKa: 15.421213
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5979078
• LogD (pH = 7.4): -0.8159862
• Log P: 1.4061397
• Molar Refractivity: 54.9937 cm^3
• Polarizability: 21.619596 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.573

Product Information

• Purity: 95%