4-methyl-N-(prop-2-yn-1-yl)aniline hydrochloride

• ChemBase ID: 11399
• Molecular Formular: C10H12ClN
• Molecular Mass: 181.66198
• Monoisotopic Mass: 181.06582707
• SMILES: C(#C)CNc1ccc(cc1)C.Cl
• Canonical SMILES: C#CCNc1ccc(cc1)C.Cl
• InChI: InChI=1S/C10H11N.ClH/c1-3-8-11-10-6-4-9(2)5-7-10;/h1,4-7,11H,8H2,2H3;1H
• InChIKey: VYCWKCXTXUCJBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-(prop-2-yn-1-yl)aniline hydrochloride
• IUPAC Traditional name: 4-methyl-N-(prop-2-yn-1-yl)aniline hydrochloride
• Synonyms: Prop-2-ynyl-p-tolyl-amine hydrochloride

Database IDs

• MDL Number: MFCD06801238
• PubChem SID: 160974706
• PubChem CID: 45074759

CALCULATED PROPERTIES

• Acid pKa: 18.789814
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.184413
• LogD (pH = 7.4): 2.187489
• Log P: 2.1875284
• Molar Refractivity: 48.8732 cm^3
• Polarizability: 17.693142 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false