(2-ethyl-1,4-diazepan-1-yl)methanol dihydrochloride

• ChemBase ID: 38176
• Molecular Formular: C8H20Cl2N2O
• Molecular Mass: 231.1632
• Monoisotopic Mass: 230.09526863
• SMILES: C1NCCCN(C1CC)CO.Cl.Cl
• Canonical SMILES: CCC1CNCCCN1CO.Cl.Cl
• InChI: InChI=1S/C8H18N2O.2ClH/c1-2-8-6-9-4-3-5-10(8)7-11;;/h8-9,11H,2-7H2,1H3;2*1H
• InChIKey: WQARKPFMTJKYJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-ethyl-1,4-diazepan-1-yl)methanol dihydrochloride
• IUPAC Traditional name: (2-ethyl-1,4-diazepan-1-yl)methanol dihydrochloride
• Synonyms: (2-Ethyl-1,4-diazepan-1-yl)methanol dihydrochloride

Database IDs

• MDL Number: MFCD12028471
• PubChem SID: 161001483
• PubChem CID: 46737081

CALCULATED PROPERTIES

• Acid pKa: 14.089131
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.3899913
• LogD (pH = 7.4): -2.4454882
• Log P: 0.073297195
• Molar Refractivity: 45.6535 cm^3
• Polarizability: 18.407972 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false