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

• ChemBase ID: 11701
• Molecular Formular: C7H12ClN
• Molecular Mass: 145.62988
• Monoisotopic Mass: 145.06582707
• SMILES: C(#CC)CNCC=C.Cl
• Canonical SMILES: CC#CCNCC=C.Cl
• InChI: InChI=1S/C7H11N.ClH/c1-3-5-7-8-6-4-2;/h4,8H,2,6-7H2,1H3;1H
• InChIKey: LXJSIVRUGSJVHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 436099-58-0
• MDL Number: MFCD03596897
• PubChem SID: 160975008
• PubChem CID: 44630871

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.2233453
• LogD (pH = 7.4): 0.43969792
• Log P: 1.6028845
• Molar Refractivity: 36.9371 cm^3
• Polarizability: 13.848971 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false