2-methylbutane-1,4-diamine dihydrochloride

• ChemBase ID: 37067
• Molecular Formular: C5H16Cl2N2
• Molecular Mass: 175.09994
• Monoisotopic Mass: 174.06905388
• SMILES: NCC(CCN)C.Cl.Cl
• Canonical SMILES: NCCC(CN)C.Cl.Cl
• InChI: InChI=1S/C5H14N2.2ClH/c1-5(4-7)2-3-6;;/h5H,2-4,6-7H2,1H3;2*1H
• InChIKey: LQQCJXUDQPHZBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylbutane-1,4-diamine dihydrochloride
• IUPAC Traditional name: 2-methylbutane-1,4-diamine dihydrochloride
• Synonyms: 2-Methylbutane-1,4-diamine dihydrochloride

Database IDs

• MDL Number: MFCD12028080
• PubChem SID: 161000374
• PubChem CID: 13478899

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -6.528101
• LogD (pH = 7.4): -5.6905375
• Log P: -0.48014745
• Molar Refractivity: 31.8502 cm^3
• Polarizability: 13.012255 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false