rel-(1R,2R)-2-methylcyclohexan-1-amine

• ChemBase ID: 795708
• Molecular Formular: C7H15N
• Molecular Mass: 113.2007
• Monoisotopic Mass: 113.12044949
• SMILES: [C@@H]1([C@@H](CCCC1)C)N
• Canonical SMILES: C[C@@H]1CCCC[C@H]1N
• InChI: InChI=1S/C7H15N/c1-6-4-2-3-5-7(6)8/h6-7H,2-5,8H2,1H3/t6-,7-/m1/s1
• InChIKey: FEUISMYEFPANSS-RNFRBKRXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-(1R,2R)-2-methylcyclohexan-1-amine
• IUPAC Traditional name: rel-(1R,2R)-2-methylcyclohexan-1-amine
• Synonyms: trans-2-MethylcyclohexanaMine

Database IDs

• CAS Number: 931-10-2

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.4896855
• LogD (pH = 7.4): -1.2262532
• Log P: 1.5387845
• Molar Refractivity: 35.4046 cm^3
• Polarizability: 14.445701 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%