2-chloro-N-[4-(pyrrolidin-1-yl)phenyl]propanamide

• ChemBase ID: 253894
• Molecular Formular: C13H17ClN2O
• Molecular Mass: 252.73988
• Monoisotopic Mass: 252.10294085
• SMILES: C(=O)(Nc1ccc(N2CCCC2)cc1)C(Cl)C
• Canonical SMILES: CC(C(=O)Nc1ccc(cc1)N1CCCC1)Cl
• InChI: InChI=1S/C13H17ClN2O/c1-10(14)13(17)15-11-4-6-12(7-5-11)16-8-2-3-9-16/h4-7,10H,2-3,8-9H2,1H3,(H,15,17)
• InChIKey: KQRVTACYQSSZSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(pyrrolidin-1-yl)phenyl]propanamide
• IUPAC Traditional name: 2-chloro-N-[4-(pyrrolidin-1-yl)phenyl]propanamide
• Synonyms: 2-chloro-N-[4-(pyrrolidin-1-yl)phenyl]propanamide

Database IDs

• MDL Number: MFCD00173029
• PubChem SID: 164309804
• PubChem CID: 2765078

CALCULATED PROPERTIES

• Acid pKa: 14.661056
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7614672
• LogD (pH = 7.4): 2.8299584
• Log P: 2.8309057
• Molar Refractivity: 72.1377 cm^3
• Polarizability: 26.65121 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.102

Product Information

• Purity: 95%