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

• ChemBase ID: 263188
• Molecular Formular: C6H12ClN
• Molecular Mass: 133.61918
• Monoisotopic Mass: 133.06582707
• SMILES: C(#C)CNCCC.Cl
• Canonical SMILES: CCCNCC#C.Cl
• InChI: InChI=1S/C6H11N.ClH/c1-3-5-7-6-4-2;/h1,7H,4-6H2,2H3;1H
• InChIKey: VIFGZMPPRLSZFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07170793
• PubChem SID: 164319098
• PubChem CID: 17332740

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.242204
• LogD (pH = 7.4): -1.07056
• Log P: 0.9145349
• Molar Refractivity: 31.5462 cm^3
• Polarizability: 12.2332 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143 - 145°C
• Hydrophobicity(logP): 1.14

Product Information

• Purity: 95%