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

• ChemBase ID: 262382
• Molecular Formular: C13H16N2O
• Molecular Mass: 216.27894
• Monoisotopic Mass: 216.12626314
• SMILES: C(=O)(c1ccc(N)cc1)N(CC=C)CC=C
• Canonical SMILES: C=CCN(C(=O)c1ccc(cc1)N)CC=C
• InChI: InChI=1S/C13H16N2O/c1-3-9-15(10-4-2)13(16)11-5-7-12(14)8-6-11/h3-8H,1-2,9-10,14H2
• InChIKey: OGZHTSAMYSYOHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00523647
• PubChem SID: 164318292
• PubChem CID: 24707609

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9010562
• LogD (pH = 7.4): 1.9047644
• Log P: 1.904812
• Molar Refractivity: 67.9556 cm^3
• Polarizability: 24.871704 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 1.438

Product Information

• Purity: 95%