3-amino-N-cyclohexyl-N-methylbenzamide

• ChemBase ID: 17731
• Molecular Formular: C14H20N2O
• Molecular Mass: 232.3214
• Monoisotopic Mass: 232.15756327
• SMILES: c1(C(=O)N(C2CCCCC2)C)cc(ccc1)N
• Canonical SMILES: Nc1cccc(c1)C(=O)N(C1CCCCC1)C
• InChI: InChI=1S/C14H20N2O/c1-16(13-8-3-2-4-9-13)14(17)11-6-5-7-12(15)10-11/h5-7,10,13H,2-4,8-9,15H2,1H3
• InChIKey: QSSZFEXITQOVAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-cyclohexyl-N-methylbenzamide
• IUPAC Traditional name: 3-amino-N-cyclohexyl-N-methylbenzamide
• Synonyms: 3-Amino-N-cyclohexyl-N-methyl-benzamide; 3-amino-N-cyclohexyl-N-methylbenzamide

Database IDs

• CAS Number: 675112-76-2
• MDL Number: MFCD02182182
• PubChem SID: 160981038
• PubChem CID: 6463810

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2387288
• LogD (pH = 7.4): 2.2415469
• Log P: 2.2415829
• Molar Refractivity: 70.6444 cm^3
• Polarizability: 26.46169 Å^3
• Polar Surface Area: 46.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false