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

• ChemBase ID: 283291
• Molecular Formular: C7H10ClN
• Molecular Mass: 143.614
• Monoisotopic Mass: 143.05017701
• SMILES: C(#CC)CNCC#C.Cl
• Canonical SMILES: C#CCNCC#CC.Cl
• InChI: InChI=1S/C7H9N.ClH/c1-3-5-7-8-6-4-2;/h2,8H,6-7H2,1H3;1H
• InChIKey: MMDTYDSMKAIKFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20501972
• PubChem SID: 180668822
• PubChem CID: 54595710

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.3235292
• LogD (pH = 7.4): 0.40887564
• Log P: 1.0997177
• Molar Refractivity: 35.3546 cm^3
• Polarizability: 12.972498 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 1.211

Product Information

• Purity: 95%