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

• ChemBase ID: 268198
• Molecular Formular: C12H17N3O
• Molecular Mass: 219.28288
• Monoisotopic Mass: 219.13716218
• SMILES: N1(Cc2c(N)cccc2)C(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN1Cc1ccccc1N
• InChI: InChI=1S/C12H17N3O/c13-10-5-2-1-4-9(10)8-15-7-3-6-11(15)12(14)16/h1-2,4-5,11H,3,6-8,13H2,(H2,14,16)
• InChIKey: GVQDTMFDMGDPEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11173578
• PubChem SID: 164324108
• PubChem CID: 43212093

CALCULATED PROPERTIES

• Acid pKa: 16.3517
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9323016
• LogD (pH = 7.4): -0.19471243
• Log P: 0.37451106
• Molar Refractivity: 64.4942 cm^3
• Polarizability: 24.519772 Å^3
• Polar Surface Area: 72.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 0.166

Product Information

• Purity: 95%