2-chloro-N-[3-(pyrrolidin-1-yl)phenyl]acetamide

• ChemBase ID: 312656
• Molecular Formular: C12H15ClN2O
• Molecular Mass: 238.7133
• Monoisotopic Mass: 238.08729079
• SMILES: N1(c2cc(NC(=O)CCl)ccc2)CCCC1
• Canonical SMILES: ClCC(=O)Nc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C12H15ClN2O/c13-9-12(16)14-10-4-3-5-11(8-10)15-6-1-2-7-15/h3-5,8H,1-2,6-7,9H2,(H,14,16)
• InChIKey: FKUPPGKBFIBLNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[3-(pyrrolidin-1-yl)phenyl]acetamide
• IUPAC Traditional name: 2-chloro-N-[3-(pyrrolidin-1-yl)phenyl]acetamide
• Synonyms: 2-chloro-N-[3-(1-pyrrolidinyl)phenyl]acetamide

Database IDs

• CAS Number: 915921-99-2
• MDL Number: MFCD08691991

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2292404
• LogD (pH = 7.4): 2.261711
• Log P: 2.2621412
• Molar Refractivity: 67.6438 cm^3
• Polarizability: 24.814432 Å^3
• Polar Surface Area: 32.34 Å^2