1-amino-N-(4-bromophenyl)cyclohexane-1-carboxamide

• ChemBase ID: 274002
• Molecular Formular: C13H17BrN2O
• Molecular Mass: 297.19088
• Monoisotopic Mass: 296.05242517
• SMILES: C(=O)(Nc1ccc(Br)cc1)C1(N)CCCCC1
• Canonical SMILES: O=C(C1(N)CCCCC1)Nc1ccc(cc1)Br
• InChI: InChI=1S/C13H17BrN2O/c14-10-4-6-11(7-5-10)16-12(17)13(15)8-2-1-3-9-13/h4-7H,1-3,8-9,15H2,(H,16,17)
• InChIKey: YQJRKIOZFZGTHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-N-(4-bromophenyl)cyclohexane-1-carboxamide
• IUPAC Traditional name: 1-amino-N-(4-bromophenyl)cyclohexane-1-carboxamide
• Synonyms: 1-amino-N-(4-bromophenyl)cyclohexane-1-carboxamide

Database IDs

• MDL Number: MFCD09942615
• PubChem SID: 164329912
• PubChem CID: 24703389

CALCULATED PROPERTIES

• Acid pKa: 13.188454
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.32290134
• LogD (pH = 7.4): 1.8717071
• Log P: 3.0829966
• Molar Refractivity: 72.9575 cm^3
• Polarizability: 27.95724 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.302

Product Information

• Purity: 95%