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

• ChemBase ID: 797629
• Molecular Formular: C8H19ClN2
• Molecular Mass: 178.70286
• Monoisotopic Mass: 178.1236763
• SMILES: Cl.[C@@H]1([C@@H](CCCC1)N)N(C)C
• Canonical SMILES: CN([C@@H]1CCCC[C@H]1N)C.Cl
• InChI: InChI=1S/C8H18N2.ClH/c1-10(2)8-6-4-3-5-7(8)9;/h7-8H,3-6,9H2,1-2H3;1H/t7-,8-;/m1./s1
• InChIKey: XNTIEQZUYMXZPI-SCLLHFNJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: rel-(1R,2R)-N1,N1-dimethylcyclohexane-1,2-diamine hydrochloride
• IUPAC Traditional name: rel-(1R,2R)-N1,N1-dimethylcyclohexane-1,2-diamine hydrochloride
• Synonyms: trans-N1,N1-DiMethylcyclohexane-1,2-diaMine hydrochloride

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.326094
• LogD (pH = 7.4): -2.0615594
• Log P: 0.8076546
• Molar Refractivity: 44.0213 cm^3
• Polarizability: 17.811394 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%