(but-2-yn-1-yl)(furan-2-ylmethyl)amine hydrochloride

• ChemBase ID: 13020
• Molecular Formular: C9H12ClNO
• Molecular Mass: 185.65068
• Monoisotopic Mass: 185.06074169
• SMILES: c1ccoc1CNCC#CC.Cl
• Canonical SMILES: CC#CCNCc1ccco1.Cl
• InChI: InChI=1S/C9H11NO.ClH/c1-2-3-6-10-8-9-5-4-7-11-9;/h4-5,7,10H,6,8H2,1H3;1H
• InChIKey: XWPXEKDHQAJVGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (but-2-yn-1-yl)(furan-2-ylmethyl)amine hydrochloride
• IUPAC Traditional name: but-2-yn-1-yl(furan-2-ylmethyl)amine hydrochloride
• Synonyms: But-2-ynyl-furan-2-ylmethyl-amine hydrochloride

Database IDs

• MDL Number: MFCD06800389
• PubChem SID: 160976327
• PubChem CID: 45074828

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.103071354
• LogD (pH = 7.4): 1.4172164
• Log P: 1.6563544
• Molar Refractivity: 44.7779 cm^3
• Polarizability: 16.82442 Å^3
• Polar Surface Area: 25.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false