3-(1-methyl-1H-imidazol-2-yl)cyclohexan-1-amine

• ChemBase ID: 242356
• Molecular Formular: C10H17N3
• Molecular Mass: 179.26208
• Monoisotopic Mass: 179.14224756
• SMILES: c1(n(ccn1)C)C1CC(N)CCC1
• Canonical SMILES: NC1CCCC(C1)c1nccn1C
• InChI: InChI=1S/C10H17N3/c1-13-6-5-12-10(13)8-3-2-4-9(11)7-8/h5-6,8-9H,2-4,7,11H2,1H3
• InChIKey: SQABZNUSMMDNOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-imidazol-2-yl)cyclohexan-1-amine
• IUPAC Traditional name: 3-(1-methylimidazol-2-yl)cyclohexan-1-amine
• Synonyms: 3-(1-methyl-1H-imidazol-2-yl)cyclohexan-1-amine

Database IDs

• MDL Number: MFCD20313451
• PubChem SID: 164298266
• PubChem CID: 64505302

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.165923
• LogD (pH = 7.4): -1.975481
• Log P: 0.82141846
• Molar Refractivity: 52.8794 cm^3
• Polarizability: 20.671669 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.39

Product Information

• Purity: 95%