N-(but-2-yn-1-yl)-4-methylaniline hydrochloride

• ChemBase ID: 11401
• Molecular Formular: C11H14ClN
• Molecular Mass: 195.68856
• Monoisotopic Mass: 195.08147713
• SMILES: C(#CC)CNc1ccc(cc1)C.Cl
• Canonical SMILES: CC#CCNc1ccc(cc1)C.Cl
• InChI: InChI=1S/C11H13N.ClH/c1-3-4-9-12-11-7-5-10(2)6-8-11;/h5-8,12H,9H2,1-2H3;1H
• InChIKey: VMNFBCMLVJNJRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(but-2-yn-1-yl)-4-methylaniline hydrochloride
• IUPAC Traditional name: N-(but-2-yn-1-yl)-4-methylaniline hydrochloride
• Synonyms: But-2-ynyl-p-tolyl-amine hydrochloride

Database IDs

• MDL Number: MFCD06800391
• PubChem SID: 160974708
• PubChem CID: 45074761

CALCULATED PROPERTIES

• Acid pKa: 18.769758
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.0208886
• LogD (pH = 7.4): 3.0239196
• Log P: 3.0239584
• Molar Refractivity: 54.374 cm^3
• Polarizability: 19.540054 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false