(prop-2-en-1-yl)(prop-2-yn-1-yl)amine hydrochloride

• ChemBase ID: 13331
• Molecular Formular: C6H10ClN
• Molecular Mass: 131.6033
• Monoisotopic Mass: 131.05017701
• SMILES: N(CC#C)CC=C.Cl
• Canonical SMILES: C=CCNCC#C.Cl
• InChI: InChI=1S/C6H9N.ClH/c1-3-5-7-6-4-2;/h1,4,7H,2,5-6H2;1H
• InChIKey: QRJTUMVCSIRFMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (prop-2-en-1-yl)(prop-2-yn-1-yl)amine hydrochloride
• IUPAC Traditional name: prop-2-en-1-yl(prop-2-yn-1-yl)amine hydrochloride
• Synonyms: Allyl-prop-2-ynyl-amine hydrochloride

Database IDs

• MDL Number: MFCD03596896
• PubChem SID: 160976638
• PubChem CID: 45074842

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.0991542
• LogD (pH = 7.4): -0.45790142
• Log P: 0.7664544
• Molar Refractivity: 31.4363 cm^3
• Polarizability: 12.001929 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