(3-aminobutyl)diethylamine dihydrochloride

• ChemBase ID: 257543
• Molecular Formular: C8H22Cl2N2
• Molecular Mass: 217.17968
• Monoisotopic Mass: 216.11600407
• SMILES: C(CN(CC)CC)C(N)C.Cl.Cl
• Canonical SMILES: CCN(CCC(N)C)CC.Cl.Cl
• InChI: InChI=1S/C8H20N2.2ClH/c1-4-10(5-2)7-6-8(3)9;;/h8H,4-7,9H2,1-3H3;2*1H
• InChIKey: SQHACXWLYRWBGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-aminobutyl)diethylamine dihydrochloride
• IUPAC Traditional name: (3-aminobutyl)diethylamine dihydrochloride
• Synonyms: N-(3-aminobutyl)-N,N-diethylamine dihydrochloride

Database IDs

• MDL Number: MFCD11505485
• PubChem SID: 164313453
• PubChem CID: 42944936

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.634296
• LogD (pH = 7.4): -3.7597828
• Log P: 0.58333635
• Molar Refractivity: 46.7193 cm^3
• Polarizability: 18.552586 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150 - 152°C
• Hydrophobicity(logP): 1.338

Product Information

• Purity: 95%