N-(3-chlorophenyl)-2-(propylamino)propanamide hydrochloride

• ChemBase ID: 233002
• Molecular Formular: C12H18Cl2N2O
• Molecular Mass: 277.19012
• Monoisotopic Mass: 276.07961857
• SMILES: C(=O)(Nc1cc(Cl)ccc1)C(NCCC)C.Cl
• Canonical SMILES: CCCNC(C(=O)Nc1cccc(c1)Cl)C.Cl
• InChI: InChI=1S/C12H17ClN2O.ClH/c1-3-7-14-9(2)12(16)15-11-6-4-5-10(13)8-11;/h4-6,8-9,14H,3,7H2,1-2H3,(H,15,16);1H
• InChIKey: PQMZGIUVPMPQDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chlorophenyl)-2-(propylamino)propanamide hydrochloride
• IUPAC Traditional name: N-(3-chlorophenyl)-2-(propylamino)propanamide hydrochloride
• Synonyms: N-(3-chlorophenyl)-2-(propylamino)propanamide hydrochloride

Database IDs

• MDL Number: MFCD07308453
• PubChem SID: 164288912
• PubChem CID: 16242541

CALCULATED PROPERTIES

• Acid pKa: 13.094573
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.19357881
• LogD (pH = 7.4): 1.3690736
• Log P: 2.771546
• Molar Refractivity: 67.6266 cm^3
• Polarizability: 25.963972 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181 - 183°C
• Hydrophobicity(logP): 2.929

Product Information

• Purity: 95%
• Salt Data: HCl