3-(phenylamino)propanamide

• ChemBase ID: 251846
• Molecular Formular: C9H12N2O
• Molecular Mass: 164.20438
• Monoisotopic Mass: 164.09496301
• SMILES: C(=O)(CCNc1ccccc1)N
• Canonical SMILES: NC(=O)CCNc1ccccc1
• InChI: InChI=1S/C9H12N2O/c10-9(12)6-7-11-8-4-2-1-3-5-8/h1-5,11H,6-7H2,(H2,10,12)
• InChIKey: BNXCBLMAWSXTKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(phenylamino)propanamide
• IUPAC Traditional name: 3-(phenylamino)propanamide
• Synonyms: 3-anilinopropanamide

Database IDs

• CAS Number: 21017-47-0
• MDL Number: MFCD02250783
• PubChem SID: 164307756
• PubChem CID: 8899670

CALCULATED PROPERTIES

• Acid pKa: 16.73886
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.27461517
• LogD (pH = 7.4): 0.35298043
• Log P: 0.35407737
• Molar Refractivity: 48.858 cm^3
• Polarizability: 18.199848 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.618

Product Information

• Purity: 95%