3,3-dimethylcyclohexan-1-amine

• ChemBase ID: 241156
• Molecular Formular: C8H17N
• Molecular Mass: 127.22728
• Monoisotopic Mass: 127.13609955
• SMILES: C1(CC(N)CCC1)(C)C
• Canonical SMILES: NC1CCCC(C1)(C)C
• InChI: InChI=1S/C8H17N/c1-8(2)5-3-4-7(9)6-8/h7H,3-6,9H2,1-2H3
• InChIKey: DUMSDLPWUAVLJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethylcyclohexan-1-amine
• IUPAC Traditional name: 3,3-dimethylcyclohexan-1-amine
• Synonyms: 3,3-dimethylcyclohexan-1-amine; 3,3-dimethylcyclohexanamine

Database IDs

• CAS Number: 37694-43-2
• MDL Number: MFCD11109746
• PubChem SID: 164297066
• PubChem CID: 15753752

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.2668843
• LogD (pH = 7.4): -0.9745679
• Log P: 1.7608778
• Molar Refractivity: 39.9567 cm^3
• Polarizability: 16.292534 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.405

Product Information

• Purity: 95%; 98%