3-amino-N-[2-(cyclohex-1-en-1-yl)ethyl]benzamide

• ChemBase ID: 23358
• Molecular Formular: C15H20N2O
• Molecular Mass: 244.3321
• Monoisotopic Mass: 244.15756327
• SMILES: C(=O)(c1cc(N)ccc1)NCCC1=CCCCC1
• Canonical SMILES: Nc1cccc(c1)C(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C15H20N2O/c16-14-8-4-7-13(11-14)15(18)17-10-9-12-5-2-1-3-6-12/h4-5,7-8,11H,1-3,6,9-10,16H2,(H,17,18)
• InChIKey: WGSOBBFZVAUDRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-[2-(cyclohex-1-en-1-yl)ethyl]benzamide
• IUPAC Traditional name: 3-amino-N-[2-(cyclohex-1-en-1-yl)ethyl]benzamide
• Synonyms: 3-Amino-N-[2-(1-cyclohexen-1-yl)ethyl]benzamide

Database IDs

• MDL Number: MFCD09997441
• PubChem SID: 160986665
• PubChem CID: 28306773

CALCULATED PROPERTIES

• Acid pKa: 15.145532
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2916074
• LogD (pH = 7.4): 2.2939253
• Log P: 2.2939548
• Molar Refractivity: 76.0065 cm^3
• Polarizability: 28.066193 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false