N-[3-(aminomethyl)phenyl]pyrrolidine-1-carboxamide

• ChemBase ID: 261502
• Molecular Formular: C12H17N3O
• Molecular Mass: 219.28288
• Monoisotopic Mass: 219.13716218
• SMILES: C(=O)(N1CCCC1)Nc1cc(CN)ccc1
• Canonical SMILES: NCc1cccc(c1)NC(=O)N1CCCC1
• InChI: InChI=1S/C12H17N3O/c13-9-10-4-3-5-11(8-10)14-12(16)15-6-1-2-7-15/h3-5,8H,1-2,6-7,9,13H2,(H,14,16)
• InChIKey: AZAUJSBIJWEGND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(aminomethyl)phenyl]pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-[3-(aminomethyl)phenyl]pyrrolidine-1-carboxamide
• Synonyms: N-[3-(aminomethyl)phenyl]pyrrolidine-1-carboxamide

Database IDs

• MDL Number: MFCD11132919
• PubChem SID: 164317412
• PubChem CID: 43133020

CALCULATED PROPERTIES

• Acid pKa: 13.340286
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.0749276
• LogD (pH = 7.4): -0.8423255
• Log P: 0.85632867
• Molar Refractivity: 65.4055 cm^3
• Polarizability: 24.50054 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130°C
• Hydrophobicity(logP): 0.243

Product Information

• Purity: 95%