(4-aminobut-2-yn-1-yl)dimethylamine

• ChemBase ID: 117140
• Molecular Formular: C6H12N2
• Molecular Mass: 112.17288
• Monoisotopic Mass: 112.10004839
• SMILES: C(#CCN)CN(C)C
• Canonical SMILES: NCC#CCN(C)C
• InChI: InChI=1S/C6H12N2/c1-8(2)6-4-3-5-7/h5-7H2,1-2H3
• InChIKey: KBCNCLOIEKNIFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-aminobut-2-yn-1-yl)dimethylamine
• IUPAC Traditional name: (4-aminobut-2-yn-1-yl)dimethylamine
• Synonyms: N,N-dimethylbut-2-yne-1,4-diamine dihydrochloride

Database IDs

• PubChem SID: 162107117
• PubChem CID: 12259565

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -5.5815887
• LogD (pH = 7.4): -2.415783
• Log P: -0.13297035
• Molar Refractivity: 36.5013 cm^3
• Polarizability: 13.752258 Å^3
• Polar Surface Area: 29.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.0030

Product Information

• Purity: 95+%
• Salt Data: 2 HCl