3-[bis(2-chloroethyl)amino]-1-(3,4-dimethylphenyl)prop-2-en-1-one

• ChemBase ID: 83623
• Molecular Formular: C15H19Cl2NO
• Molecular Mass: 300.22346
• Monoisotopic Mass: 299.08436959
• SMILES: O=C(c1ccc(c(c1)C)C)/C=C/N(CCCl)CCCl
• Canonical SMILES: ClCCN(/C=C/C(=O)c1ccc(c(c1)C)C)CCCl
• InChI: InChI=1S/C15H19Cl2NO/c1-12-3-4-14(11-13(12)2)15(19)5-8-18(9-6-16)10-7-17/h3-5,8,11H,6-7,9-10H2,1-2H3
• InChIKey: NYWBFXZNBRAYCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[bis(2-chloroethyl)amino]-1-(3,4-dimethylphenyl)prop-2-en-1-one
• IUPAC Traditional name: 3-[bis(2-chloroethyl)amino]-1-(3,4-dimethylphenyl)prop-2-en-1-one
• Synonyms: 3-[di(2-chloroethyl)amino]-1-(3,4-dimethylphenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00102919
• PubChem SID: 162070740
• PubChem CID: 5709269

CALCULATED PROPERTIES

• Polarizability: 31.335875 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 17.53488
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.228215
• LogD (pH = 7.4): 4.231008
• Log P: 4.231044
• Molar Refractivity: 83.582 cm^3