3-[(4-aminophenyl)formamido]propanamide

• ChemBase ID: 281297
• Molecular Formular: C10H13N3O2
• Molecular Mass: 207.22912
• Monoisotopic Mass: 207.10077667
• SMILES: C(=O)(c1ccc(N)cc1)NCCC(=O)N
• Canonical SMILES: NC(=O)CCNC(=O)c1ccc(cc1)N
• InChI: InChI=1S/C10H13N3O2/c11-8-3-1-7(2-4-8)10(15)13-6-5-9(12)14/h1-4H,5-6,11H2,(H2,12,14)(H,13,15)
• InChIKey: IIYQQNHFDLLQMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-aminophenyl)formamido]propanamide
• IUPAC Traditional name: 3-[(4-aminophenyl)formamido]propanamide
• Synonyms: 4-amino-N-(3-amino-3-oxopropyl)benzamide

Database IDs

• MDL Number: MFCD11505649
• PubChem SID: 180666828
• PubChem CID: 39871995

CALCULATED PROPERTIES

• Acid pKa: 15.542998
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.8760678
• LogD (pH = 7.4): -0.8733452
• Log P: -0.8733103
• Molar Refractivity: 57.3397 cm^3
• Polarizability: 21.062233 Å^3
• Polar Surface Area: 98.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.866

Product Information

• Purity: 95%