1-ethyl-2-(propan-2-yl)-1,4-diazepane dihydrochloride

• ChemBase ID: 38155
• Molecular Formular: C10H24Cl2N2
• Molecular Mass: 243.21696
• Monoisotopic Mass: 242.13165414
• SMILES: C1NCCCN(C1C(C)C)CC.Cl.Cl
• Canonical SMILES: CCN1CCCNCC1C(C)C.Cl.Cl
• InChI: InChI=1S/C10H22N2.2ClH/c1-4-12-7-5-6-11-8-10(12)9(2)3;;/h9-11H,4-8H2,1-3H3;2*1H
• InChIKey: CSMTUIZKFFUSJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-(propan-2-yl)-1,4-diazepane dihydrochloride
• IUPAC Traditional name: 1-ethyl-2-isopropyl-1,4-diazepane dihydrochloride
• Synonyms: 1-Ethyl-2-isopropyl-1,4-diazepane dihydrochloride

Database IDs

• MDL Number: MFCD12028458
• PubChem SID: 161001462
• PubChem CID: 46737075

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.074357
• LogD (pH = 7.4): -1.9249692
• Log P: 1.375079
• Molar Refractivity: 53.7719 cm^3
• Polarizability: 21.50448 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false