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

• ChemBase ID: 285112
• Molecular Formular: C6H8ClN
• Molecular Mass: 129.58742
• Monoisotopic Mass: 129.03452694
• SMILES: C(#C)CNCC#C.Cl
• Canonical SMILES: C#CCNCC#C.Cl
• InChI: InChI=1S/C6H7N.ClH/c1-3-5-7-6-4-2;/h1-2,7H,5-6H2;1H
• InChIKey: PXLDYNBXYLPYGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(prop-2-yn-1-yl)amine hydrochloride
• IUPAC Traditional name: di-2-propynylamine hydrochloride
• Synonyms: bis(prop-2-yn-1-yl)amine hydrochloride

Database IDs

• MDL Number: MFCD11109425
• PubChem SID: 180670643
• PubChem CID: 20339221

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.2098439
• LogD (pH = 7.4): -0.47555998
• Log P: 0.26328763
• Molar Refractivity: 29.8538 cm^3
• Polarizability: 11.125988 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 0.682

Product Information

• Purity: 95%