[(2-chlorophenyl)methyl](prop-2-yn-1-yl)amine

• ChemBase ID: 312295
• Molecular Formular: C10H10ClN
• Molecular Mass: 179.6461
• Monoisotopic Mass: 179.05017701
• SMILES: C(#C)CNCc1c(Cl)cccc1
• Canonical SMILES: C#CCNCc1ccccc1Cl
• InChI: InChI=1S/C10H10ClN/c1-2-7-12-8-9-5-3-4-6-10(9)11/h1,3-6,12H,7-8H2
• InChIKey: KSAMHSXAYRDRIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-chlorophenyl)methyl](prop-2-yn-1-yl)amine
• IUPAC Traditional name: [(2-chlorophenyl)methyl](prop-2-yn-1-yl)amine
• Synonyms: (2-chlorobenzyl)2-propyn-1-ylamine

Database IDs

• CAS Number: 892596-58-6
• MDL Number: MFCD07411959

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.17357124
• LogD (pH = 7.4): 1.8691707
• Log P: 2.3637223
• Molar Refractivity: 51.691 cm^3
• Polarizability: 19.986874 Å^3
• Polar Surface Area: 12.03 Å^2