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

• ChemBase ID: 284053
• Molecular Formular: C10H14ClNO
• Molecular Mass: 199.67726
• Monoisotopic Mass: 199.07639175
• SMILES: c1(CC(CN)CO)c(Cl)cccc1
• Canonical SMILES: NCC(Cc1ccccc1Cl)CO
• InChI: InChI=1S/C10H14ClNO/c11-10-4-2-1-3-9(10)5-8(6-12)7-13/h1-4,8,13H,5-7,12H2
• InChIKey: ZJCFZTZTDDOOES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09894885
• PubChem SID: 180669584
• PubChem CID: 24265032

CALCULATED PROPERTIES

• Acid pKa: 15.421142
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.5979061
• LogD (pH = 7.4): -0.8159643
• Log P: 1.4061397
• Molar Refractivity: 54.9937 cm^3
• Polarizability: 21.622803 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%