bis[(2Z)-3-chlorobut-2-en-1-yl]amine hydrochloride

• ChemBase ID: 14651
• Molecular Formular: C8H14Cl3N
• Molecular Mass: 230.56246
• Monoisotopic Mass: 229.01918249
• SMILES: C(=C\CNC/C=C(/C)\Cl)(/C)\Cl.Cl
• Canonical SMILES: C/C(=C/CNC/C=C(\Cl)/C)/Cl.Cl
• InChI: InChI=1S/C8H13Cl2N.ClH/c1-7(9)3-5-11-6-4-8(2)10;/h3-4,11H,5-6H2,1-2H3;1H/b7-3-,8-4-
• InChIKey: CUJWWPNLJUMOGZ-FQXRMGPMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[(2Z)-3-chlorobut-2-en-1-yl]amine hydrochloride
• IUPAC Traditional name: bis[(2Z)-3-chlorobut-2-en-1-yl]amine hydrochloride
• Synonyms: Bis-(3-chloro-but-2-enyl)-amine hydrochloride

Database IDs

• MDL Number: MFCD03502432
• PubChem SID: 160977958
• PubChem CID: 45074885

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.41137257
• LogD (pH = 7.4): 1.3226417
• Log P: 2.048695
• Molar Refractivity: 54.2602 cm^3
• Polarizability: 20.166111 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