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88485-90-9 | Benzoic acid, 4-[(cyanophenylmethyl)amino]-, pentyl ester
CAS No: 88485-90-9 Catalog No: AG0049W2 MDL No:
Product Description
Catalog Number:
AG0049W2
Chemical Name:
Benzoic acid, 4-[(cyanophenylmethyl)amino]-, pentyl ester
CAS Number:
88485-90-9
Molecular Formula:
C20H22N2O2
Molecular Weight:
322.4009
IUPAC Name:
pentyl 4-[[cyano(phenyl)methyl]amino]benzoate
InChI:
InChI=1S/C20H22N2O2/c1-2-3-7-14-24-20(23)17-10-12-18(13-11-17)22-19(15-21)16-8-5-4-6-9-16/h4-6,8-13,19,22H,2-3,7,14H2,1H3
InChI Key:
ORHBRHMHELADIQ-UHFFFAOYSA-N
SMILES:
CCCCCOC(=O)c1ccc(cc1)NC(c1ccccc1)C#N
Properties
Complexity:
415
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
322.168g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
322.408g/mol
Monoisotopic Mass:
322.168g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
62.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
5
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