benzyl[(2E)-3-chlorobut-2-en-1-yl]amine hydrochloride

• ChemBase ID: 14448
• Molecular Formular: C11H15Cl2N
• Molecular Mass: 232.1495
• Monoisotopic Mass: 231.05815485
• SMILES: c1(CNC/C=C(\C)/Cl)ccccc1.Cl
• Canonical SMILES: C/C(=C\CNCc1ccccc1)/Cl.Cl
• InChI: InChI=1S/C11H14ClN.ClH/c1-10(12)7-8-13-9-11-5-3-2-4-6-11;/h2-7,13H,8-9H2,1H3;1H/b10-7+
• InChIKey: LZGACJIYGABXAF-HCUGZAAXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl[(2E)-3-chlorobut-2-en-1-yl]amine hydrochloride
• IUPAC Traditional name: benzyl[(2E)-3-chlorobut-2-en-1-yl]amine hydrochloride
• Synonyms: Benzyl-(3-chloro-but-2-enyl)-amine hydrochloride

Database IDs

• MDL Number: MFCD01992878
• PubChem SID: 160977755
• PubChem CID: 16465278

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.16172118
• LogD (pH = 7.4): 1.5072211
• Log P: 2.6523814
• Molar Refractivity: 59.0894 cm^3
• Polarizability: 22.655468 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