(1R,2R,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-amine

• ChemBase ID: 38345
• Molecular Formular: C10H21N
• Molecular Mass: 155.28044
• Monoisotopic Mass: 155.16739968
• SMILES: C1[C@@H]([C@@H](C[C@@H](C1)C)N)C(C)C
• Canonical SMILES: C[C@@H]1CC[C@@H]([C@@H](C1)N)C(C)C
• InChI: InChI=1S/C10H21N/c1-7(2)9-5-4-8(3)6-10(9)11/h7-10H,4-6,11H2,1-3H3/t8-,9-,10-/m1/s1
• InChIKey: RBMUAGDCCJDQLE-OPRDCNLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-amine
• IUPAC Traditional name: (1R,2R,5R)-2-isopropyl-5-methylcyclohexan-1-amine
• Synonyms: (1R,2R,5R)-2-Isopropyl-5-methylcyclohexanamine

Database IDs

• CAS Number: 16934-77-3
• MDL Number: MFCD11974015
• PubChem SID: 161001652
• PubChem CID: 7177100

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.47082028
• LogD (pH = 7.4): -0.1966136
• Log P: 2.5573914
• Molar Refractivity: 49.1028 cm^3
• Polarizability: 19.986317 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false