3-(N-benzyl-2-chloroacetamido)propanamide

• ChemBase ID: 252392
• Molecular Formular: C12H15ClN2O2
• Molecular Mass: 254.7127
• Monoisotopic Mass: 254.08220541
• SMILES: N(C(=O)CCl)(CCC(=O)N)Cc1ccccc1
• Canonical SMILES: ClCC(=O)N(Cc1ccccc1)CCC(=O)N
• InChI: InChI=1S/C12H15ClN2O2/c13-8-12(17)15(7-6-11(14)16)9-10-4-2-1-3-5-10/h1-5H,6-9H2,(H2,14,16)
• InChIKey: HTZRDTXZVGIYBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(N-benzyl-2-chloroacetamido)propanamide
• IUPAC Traditional name: 3-(N-benzyl-2-chloroacetamido)propanamide
• Synonyms: 3-[benzyl(chloroacetyl)amino]propanamide

Database IDs

• MDL Number: MFCD09396737
• PubChem SID: 164308302
• PubChem CID: 22110113

CALCULATED PROPERTIES

• Acid pKa: 15.657691
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5869341
• LogD (pH = 7.4): 0.58693415
• Log P: 0.58693415
• Molar Refractivity: 66.2313 cm^3
• Polarizability: 25.6465 Å^3
• Polar Surface Area: 63.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.066

Product Information

• Purity: 95%