1-[(3-aminophenyl)methyl]pyrrolidine-2-carboxamide

• ChemBase ID: 259485
• Molecular Formular: C12H17N3O
• Molecular Mass: 219.28288
• Monoisotopic Mass: 219.13716218
• SMILES: N1(C(C(=O)N)CCC1)Cc1cc(N)ccc1
• Canonical SMILES: NC(=O)C1CCCN1Cc1cccc(c1)N
• InChI: InChI=1S/C12H17N3O/c13-10-4-1-3-9(7-10)8-15-6-2-5-11(15)12(14)16/h1,3-4,7,11H,2,5-6,8,13H2,(H2,14,16)
• InChIKey: OOCFPTIGXLHTRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-aminophenyl)methyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-[(3-aminophenyl)methyl]pyrrolidine-2-carboxamide
• Synonyms: 1-[(3-aminophenyl)methyl]pyrrolidine-2-carboxamide

Database IDs

• MDL Number: MFCD11173580
• PubChem SID: 164315395
• PubChem CID: 43212095

CALCULATED PROPERTIES

• Acid pKa: 16.34864
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1193008
• LogD (pH = 7.4): -0.35034555
• Log P: 0.37451106
• Molar Refractivity: 64.4942 cm^3
• Polarizability: 24.519527 Å^3
• Polar Surface Area: 72.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.216

Product Information

• Purity: 95%