(1-aminobutan-2-yl)dimethylamine dihydrochloride

• ChemBase ID: 256448
• Molecular Formular: C6H18Cl2N2
• Molecular Mass: 189.12652
• Monoisotopic Mass: 188.08470395
• SMILES: N(C(CN)CC)(C)C.Cl.Cl
• Canonical SMILES: CCC(N(C)C)CN.Cl.Cl
• InChI: InChI=1S/C6H16N2.2ClH/c1-4-6(5-7)8(2)3;;/h6H,4-5,7H2,1-3H3;2*1H
• InChIKey: IMWJTZUGIAWJMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-aminobutan-2-yl)dimethylamine dihydrochloride
• IUPAC Traditional name: (1-aminobutan-2-yl)dimethylamine dihydrochloride
• Synonyms: N-[1-(aminomethyl)propyl]-N,N-dimethylamine dihydrochloride

Database IDs

• MDL Number: MFCD10686896
• PubChem SID: 164312358
• PubChem CID: 43810640

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.580933
• LogD (pH = 7.4): -2.2732058
• Log P: 0.33228308
• Molar Refractivity: 36.8807 cm^3
• Polarizability: 14.858968 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.515

Product Information

• Purity: 95%