rel-(1R,2R)-N1,N2-dimethylcyclohexane-1,2-diamine

• ChemBase ID: 800248
• Molecular Formular: C8H18N2
• Molecular Mass: 142.24192
• Monoisotopic Mass: 142.14699859
• SMILES: [C@@H]1([C@@H](CCCC1)NC)NC
• 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-/m1/s1
• InChIKey: JRHPOFJADXHYBR-HTQZYQBOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-(1R,2R)-N1,N2-dimethylcyclohexane-1,2-diamine
• IUPAC Traditional name: rel-(1R,2R)-N1,N2-dimethylcyclohexane-1,2-diamine
• Synonyms: trans-(1R, 2R)-N,N'-Dimethyl-cyclohexane-1,2-diamine

Database IDs

• CAS Number: 67579-81-1

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

Product Information

• Purity: 98%