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

• ChemBase ID: 258751
• Molecular Formular: C10H14ClNO
• Molecular Mass: 199.67726
• Monoisotopic Mass: 199.07639175
• SMILES: c1(CNC(CO)C)c(Cl)cccc1
• Canonical SMILES: OCC(NCc1ccccc1Cl)C
• InChI: InChI=1S/C10H14ClNO/c1-8(7-13)12-6-9-4-2-3-5-10(9)11/h2-5,8,12-13H,6-7H2,1H3
• InChIKey: YEZLLBZQPKTYAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11840121
• PubChem SID: 164314661
• PubChem CID: 42962220

CALCULATED PROPERTIES

• Polarizability: 21.700304 Å^3
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.128803
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.9154126
• LogD (pH = 7.4): 0.76929045
• Log P: 1.8621123
• Molar Refractivity: 54.8219 cm^3

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): 1.94

Product Information

• Purity: 95%