4-amino-N-(prop-2-en-1-yl)benzamide

• ChemBase ID: 261185
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: C(=O)(c1ccc(N)cc1)NCC=C
• Canonical SMILES: C=CCNC(=O)c1ccc(cc1)N
• InChI: InChI=1S/C10H12N2O/c1-2-7-12-10(13)8-3-5-9(11)6-4-8/h2-6H,1,7,11H2,(H,12,13)
• InChIKey: HOCZMGVWCSGVEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(prop-2-en-1-yl)benzamide
• IUPAC Traditional name: 4-amino-N-(prop-2-en-1-yl)benzamide
• Synonyms: 4-amino-N-(prop-2-en-1-yl)benzamide

Database IDs

• MDL Number: MFCD00523650
• PubChem SID: 164317095
• PubChem CID: 20756658

CALCULATED PROPERTIES

• Acid pKa: 15.781351
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9462663
• LogD (pH = 7.4): 0.9498403
• Log P: 0.949886
• Molar Refractivity: 53.8962 cm^3
• Polarizability: 19.580276 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 0.728

Product Information

• Purity: 95%