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

• ChemBase ID: 21551
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: c1(C(=O)NCC=C)c(N)cccc1
• Canonical SMILES: C=CCNC(=O)c1ccccc1N
• InChI: InChI=1S/C10H12N2O/c1-2-7-12-10(13)8-5-3-4-6-9(8)11/h2-6H,1,7,11H2,(H,12,13)
• InChIKey: RHINWRKJVGGOJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4943-82-2
• MDL Number: MFCD00456224
• PubChem SID: 160984858
• PubChem CID: 2062656

CALCULATED PROPERTIES

• Acid pKa: 15.42264
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5988964
• LogD (pH = 7.4): 1.5998735
• Log P: 1.5998861
• Molar Refractivity: 53.8962 cm^3
• Polarizability: 19.5822 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 92 - 94°C
• Hydrophobicity(logP): 1.328

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%