(but-2-yn-1-yl)(butyl)amine hydrochloride

• ChemBase ID: 11700
• Molecular Formular: C8H16ClN
• Molecular Mass: 161.67234
• Monoisotopic Mass: 161.0971272
• SMILES: C(#CC)CNCCCC.Cl
• Canonical SMILES: CCCCNCC#CC.Cl
• InChI: InChI=1S/C8H15N.ClH/c1-3-5-7-9-8-6-4-2;/h9H,3,5,7-8H2,1-2H3;1H
• InChIKey: VWNWWFYNIDCSAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (but-2-yn-1-yl)(butyl)amine hydrochloride
• IUPAC Traditional name: but-2-yn-1-yl(butyl)amine hydrochloride
• Synonyms: Butyl-but-2-ynyl-amine hydrochloride

Database IDs

• MDL Number: MFCD03596891
• PubChem SID: 160975007
• PubChem CID: 45074789

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.95082957
• LogD (pH = 7.4): 0.26224807
• Log P: 2.1955338
• Molar Refractivity: 41.648 cm^3
• Polarizability: 15.92703 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false