3-methylbutane-1,2-diamine dihydrochloride

• ChemBase ID: 273487
• Molecular Formular: C5H16Cl2N2
• Molecular Mass: 175.09994
• Monoisotopic Mass: 174.06905388
• SMILES: C(N)(C(C)C)CN.Cl.Cl
• Canonical SMILES: NCC(C(C)C)N.Cl.Cl
• InChI: InChI=1S/C5H14N2.2ClH/c1-4(2)5(7)3-6;;/h4-5H,3,6-7H2,1-2H3;2*1H
• InChIKey: DYPOEEJDEYWPAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methylbutane-1,2-diamine dihydrochloride
• IUPAC Traditional name: 3-methylbutane-1,2-diamine dihydrochloride
• Synonyms: 3-methylbutane-1,2-diamine dihydrochloride

Database IDs

• MDL Number: MFCD18785489
• PubChem SID: 164329397
• PubChem CID: 54592856

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -4.812743
• LogD (pH = 7.4): -2.6985457
• Log P: -0.118372425
• Molar Refractivity: 31.283 cm^3
• Polarizability: 13.012255 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228°C
• Hydrophobicity(logP): -0.785

Product Information

• Purity: 95%