2,3-dimethylcyclohexan-1-amine

• ChemBase ID: 111937
• Molecular Formular: C8H17N
• Molecular Mass: 127.22728
• Monoisotopic Mass: 127.13609955
• SMILES: CC1CCCC(N)C1C
• Canonical SMILES: CC1C(C)CCCC1N
• InChI: InChI=1S/C8H17N/c1-6-4-3-5-8(9)7(6)2/h6-8H,3-5,9H2,1-2H3
• InChIKey: LKWOOKWVBNSLGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethylcyclohexan-1-amine
• IUPAC Traditional name: 2,3-dimethylcyclohexan-1-amine
• Synonyms: 2,3-DIMETHYLCYCLOHEXYLAMINE

Database IDs

• CAS Number: 42195-92-6
• EC Number: 255-704-2
• PubChem SID: 162097327
• PubChem CID: 123507

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.2025816
• LogD (pH = 7.4): -0.93558425
• Log P: 1.8258036
• Molar Refractivity: 39.953197 cm^3
• Polarizability: 16.292534 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05221794

MP Biomedicals Rare Chemical collection