(1R,2S)-1-N,2-N-dimethylcyclohexane-1,2-diamine

• ChemBase ID: 78043
• Molecular Formular: C8H18N2
• Molecular Mass: 142.24192
• Monoisotopic Mass: 142.14699859
• SMILES: N([C@@H]1[C@@H](CCCC1)NC)C
• Canonical SMILES: CN[C@@H]1CCCC[C@@H]1NC
• InChI: InChI=1S/C8H18N2/c1-9-7-5-3-4-6-8(7)10-2/h7-10H,3-6H2,1-2H3/t7-,8+
• InChIKey: JRHPOFJADXHYBR-OCAPTIKFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-1-N,2-N-dimethylcyclohexane-1,2-diamine
• IUPAC Traditional name: (1R,2S)-1-N,2-N-dimethylcyclohexane-1,2-diamine
• Synonyms: trans-1,2-Bis(methylamino)cyclohexane; N,N’-Dimethyl-trans-1,2-cyclohexanediamine; trans-(1R,2R)-N,N'-Bismethyl-1,2-cyclohexanediamine; (+/-)-trans-1,2-Diamino-N,N'-dimethylcyclohexane; (+/-)-trans-N,N'-Dimethylcyclohexane-1,2-diamine

Database IDs

• CAS Number: 67579-81-1
• PubChem SID: 162042877
• PubChem CID: 7020757

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.1429214
• LogD (pH = 7.4): -2.0264766
• Log P: 0.85718703
• Molar Refractivity: 43.5012 cm^3
• Polarizability: 17.811394 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 78-80°C/18mm
• Flash Point: 74°C
• Density: 0.902

Safety Information

• Storage Warning: Harmful/Corrosive