(1r,4r)-1-N-benzyl-1-N-ethylcyclohexane-1,4-diamine hydrochloride

• ChemBase ID: 62540
• Molecular Formular: C15H25ClN2
• Molecular Mass: 268.8254
• Monoisotopic Mass: 268.17062649
• SMILES: N([C@@H]1CC[C@@H](N)CC1)(Cc1ccccc1)CC.Cl
• Canonical SMILES: CCN([C@@H]1CC[C@H](CC1)N)Cc1ccccc1.Cl
• InChI: InChI=1S/C15H24N2.ClH/c1-2-17(12-13-6-4-3-5-7-13)15-10-8-14(16)9-11-15;/h3-7,14-15H,2,8-12,16H2,1H3;1H/t14-,15-
• InChIKey: ACEKCVKEXRRWRP-ZGTDKVADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1r,4r)-1-N-benzyl-1-N-ethylcyclohexane-1,4-diamine hydrochloride
• IUPAC Traditional name: (1r,4r)-1-N-benzyl-1-N-ethylcyclohexane-1,4-diamine hydrochloride
• Synonyms: N-Benzyl-N-ethyl-cyclohexane-1,4-diamine hydrochloride

Database IDs

• MDL Number: MFCD16621912
• PubChem SID: 162028279
• PubChem CID: 71298749

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.928885
• LogD (pH = 7.4): -2.9367833
• Log P: 2.5771208
• Molar Refractivity: 73.6905 cm^3
• Polarizability: 29.294325 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false