3-[bis(2-chloroethyl)amino]-1-(2,4,5-trimethylphenyl)prop-2-en-1-one

• ChemBase ID: 83624
• Molecular Formular: C16H21Cl2NO
• Molecular Mass: 314.25004
• Monoisotopic Mass: 313.10001966
• SMILES: O=C(c1cc(c(cc1C)C)C)/C=C/N(CCCl)CCCl
• Canonical SMILES: ClCCN(/C=C/C(=O)c1cc(C)c(cc1C)C)CCCl
• InChI: InChI=1S/C16H21Cl2NO/c1-12-10-14(3)15(11-13(12)2)16(20)4-7-19(8-5-17)9-6-18/h4,7,10-11H,5-6,8-9H2,1-3H3
• InChIKey: QLTPHMHICKVYAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[bis(2-chloroethyl)amino]-1-(2,4,5-trimethylphenyl)prop-2-en-1-one
• IUPAC Traditional name: 3-[bis(2-chloroethyl)amino]-1-(2,4,5-trimethylphenyl)prop-2-en-1-one
• Synonyms: 3-[di(2-chloroethyl)amino]-1-(2,4,5-trimethylphenyl)prop-2-en-1-one

Database IDs

• MDL Number: MFCD00102920
• PubChem SID: 162070741
• PubChem CID: 5709270

CALCULATED PROPERTIES

• Acid pKa: 17.633135
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7415605
• LogD (pH = 7.4): 4.7444286
• Log P: 4.7444654
• Molar Refractivity: 88.6232 cm^3
• Polarizability: 33.098007 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true