2-[(2-chloroethyl)(methyl)amino]ethyl 2-hydroxy-2,2-diphenylacetate

• ChemBase ID: 126076
• Molecular Formular: C19H22ClNO3
• Molecular Mass: 347.83588
• Monoisotopic Mass: 347.12882125
• SMILES: CN(CCOC(=O)C(c1ccccc1)(c1ccccc1)O)CCCl
• Canonical SMILES: ClCCN(CCOC(=O)C(c1ccccc1)(c1ccccc1)O)C
• InChI: InChI=1S/C19H22ClNO3/c1-21(13-12-20)14-15-24-18(22)19(23,16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,23H,12-15H2,1H3
• InChIKey: QMMKHOXGBKDMKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-chloroethyl)(methyl)amino]ethyl 2-hydroxy-2,2-diphenylacetate
• IUPAC Traditional name: benzilylcholine mustard
• Synonyms: N-2-chloroethyl-N-methyl 2-aminoethyl benzilate; α-Hydroxy-α-phenylbenzeneacetic acid 2-[(2-chloroethyl)methylamino]ethyl ester; Benzilylcholine mustard

Database IDs

• CAS Number: 5746-42-9
• PubChem SID: 162220417
• PubChem CID: 6453495
• Chemspider ID: 4955866
• Wikipedia Title: Benzilylcholine_mustard

CALCULATED PROPERTIES

• Acid pKa: 11.05041
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7068064
• LogD (pH = 7.4): 3.1828
• Log P: 3.3865755
• Molar Refractivity: 95.6136 cm^3
• Polarizability: 37.52519 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true