4-chloro-3-(pyrrolidine-1-carbonyl)aniline

• ChemBase ID: 121163
• Molecular Formular: C11H13ClN2O
• Molecular Mass: 224.68672
• Monoisotopic Mass: 224.07164073
• SMILES: c1(C(=O)N2CCCC2)c(ccc(c1)N)Cl
• Canonical SMILES: O=C(c1cc(N)ccc1Cl)N1CCCC1
• InChI: InChI=1S/C11H13ClN2O/c12-10-4-3-8(13)7-9(10)11(15)14-5-1-2-6-14/h3-4,7H,1-2,5-6,13H2
• InChIKey: SIWKSBBKJLKFPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-(pyrrolidine-1-carbonyl)aniline
• IUPAC Traditional name: 4-chloro-3-(pyrrolidine-1-carbonyl)aniline
• Synonyms: (5-amino-2-chlorophenyl)(pyrrolidin-1-yl)methanone

Database IDs

• PubChem SID: 162215516
• PubChem CID: 16774318

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4514923
• LogD (pH = 7.4): 1.452146
• Log P: 1.4521544
• Molar Refractivity: 61.976 cm^3
• Polarizability: 22.830254 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true