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77063-15-1 | Benzenebutanoicacid, 4-[bis(2-chloroethyl)amino]-, phenylmethyl ester
CAS No: 77063-15-1 Catalog No: AG00571L MDL No:
Product Description
Catalog Number:
AG00571L
Chemical Name:
Benzenebutanoicacid, 4-[bis(2-chloroethyl)amino]-, phenylmethyl ester
CAS Number:
77063-15-1
Molecular Formula:
C21H25Cl2NO2
Molecular Weight:
394.3347
IUPAC Name:
benzyl 4-[4-[bis(2-chloroethyl)amino]phenyl]butanoate
InChI:
InChI=1S/C21H25Cl2NO2/c22-13-15-24(16-14-23)20-11-9-18(10-12-20)7-4-8-21(25)26-17-19-5-2-1-3-6-19/h1-3,5-6,9-12H,4,7-8,13-17H2
InChI Key:
SEBYNSOEKHYPDF-UHFFFAOYSA-N
SMILES:
ClCCN(c1ccc(cc1)CCCC(=O)OCc1ccccc1)CCCl
NSC Number:
209852
Properties
Complexity:
374
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
393.126g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
394.336g/mol
Monoisotopic Mass:
393.126g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
29.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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