3-amino-2-[(2-chlorophenyl)methyl]propanamide hydrochloride

• ChemBase ID: 272049
• Molecular Formular: C10H14Cl2N2O
• Molecular Mass: 249.13696
• Monoisotopic Mass: 248.04831844
• SMILES: C(C(=O)N)(Cc1c(Cl)cccc1)CN.Cl
• Canonical SMILES: NCC(C(=O)N)Cc1ccccc1Cl.Cl
• InChI: InChI=1S/C10H13ClN2O.ClH/c11-9-4-2-1-3-7(9)5-8(6-12)10(13)14;/h1-4,8H,5-6,12H2,(H2,13,14);1H
• InChIKey: INCKBYQAEKONQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-[(2-chlorophenyl)methyl]propanamide hydrochloride
• IUPAC Traditional name: 3-amino-2-[(2-chlorophenyl)methyl]propanamide hydrochloride
• Synonyms: 3-amino-2-[(2-chlorophenyl)methyl]propanamide hydrochloride

Database IDs

• MDL Number: MFCD18089487
• PubChem SID: 164327959
• PubChem CID: 50988689

CALCULATED PROPERTIES

• Acid pKa: 15.409361
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8906658
• LogD (pH = 7.4): -0.56149095
• Log P: 1.0079981
• Molar Refractivity: 56.6003 cm^3
• Polarizability: 22.297367 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.036

Product Information

• Purity: 95%