2-amino-N-[3-(pyrrolidin-1-yl)phenyl]propanamide

• ChemBase ID: 267348
• Molecular Formular: C13H19N3O
• Molecular Mass: 233.30946
• Monoisotopic Mass: 233.15281224
• SMILES: C(=O)(Nc1cc(N2CCCC2)ccc1)C(N)C
• Canonical SMILES: O=C(C(N)C)Nc1cccc(c1)N1CCCC1
• InChI: InChI=1S/C13H19N3O/c1-10(14)13(17)15-11-5-4-6-12(9-11)16-7-2-3-8-16/h4-6,9-10H,2-3,7-8,14H2,1H3,(H,15,17)
• InChIKey: MHGWFYMJMBEVAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[3-(pyrrolidin-1-yl)phenyl]propanamide
• IUPAC Traditional name: 2-amino-N-[3-(pyrrolidin-1-yl)phenyl]propanamide
• Synonyms: 2-amino-N-[3-(pyrrolidin-1-yl)phenyl]propanamide

Database IDs

• MDL Number: MFCD12834231
• PubChem SID: 164323258
• PubChem CID: 47002998

CALCULATED PROPERTIES

• Acid pKa: 13.307666
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.217137
• LogD (pH = 7.4): 0.48394653
• Log P: 1.3694319
• Molar Refractivity: 70.7442 cm^3
• Polarizability: 26.351423 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.838

Product Information

• Purity: 95%