[(4-methylphenyl)methyl](prop-2-yn-1-yl)amine hydrochloride

• ChemBase ID: 264229
• Molecular Formular: C11H14ClN
• Molecular Mass: 195.68856
• Monoisotopic Mass: 195.08147713
• SMILES: C(#C)CNCc1ccc(cc1)C.Cl
• Canonical SMILES: C#CCNCc1ccc(cc1)C.Cl
• InChI: InChI=1S/C11H13N.ClH/c1-3-8-12-9-11-6-4-10(2)5-7-11;/h1,4-7,12H,8-9H2,2H3;1H
• InChIKey: IMVZBSOJEOUBEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(4-methylphenyl)methyl](prop-2-yn-1-yl)amine hydrochloride
• IUPAC Traditional name: [(4-methylphenyl)methyl](prop-2-yn-1-yl)amine hydrochloride
• Synonyms: [(4-methylphenyl)methyl](prop-2-yn-1-yl)amine hydrochloride

Database IDs

• MDL Number: MFCD07170618
• PubChem SID: 164320139
• PubChem CID: 17332569

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.5919444
• LogD (pH = 7.4): 1.049652
• Log P: 2.2730992
• Molar Refractivity: 51.9274 cm^3
• Polarizability: 19.944641 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 2.609

Product Information

• Purity: 95%