N-(but-2-yn-1-yl)aniline hydrochloride

• ChemBase ID: 11400
• Molecular Formular: C10H12ClN
• Molecular Mass: 181.66198
• Monoisotopic Mass: 181.06582707
• SMILES: C(#CC)CNc1ccccc1.Cl
• Canonical SMILES: CC#CCNc1ccccc1.Cl
• InChI: InChI=1S/C10H11N.ClH/c1-2-3-9-11-10-7-5-4-6-8-10;/h4-8,11H,9H2,1H3;1H
• InChIKey: MCMWIUYBLVPFRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(but-2-yn-1-yl)aniline hydrochloride
• IUPAC Traditional name: N-(but-2-yn-1-yl)aniline hydrochloride
• Synonyms: But-2-ynyl-phenyl-amine hydrochloride

Database IDs

• CAS Number: 1185302-18-4
• MDL Number: MFCD06800390
• PubChem SID: 160974707
• PubChem CID: 45074760

CALCULATED PROPERTIES

• Acid pKa: 18.09104
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5094068
• LogD (pH = 7.4): 2.5105228
• Log P: 2.5105371
• Molar Refractivity: 49.3328 cm^3
• Polarizability: 17.775171 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