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126234-14-8

126234-14-8 | Benzoic acid, 3-nitro-2-[[2-[(phenylmethyl)amino]propyl]amino]-

CAS No: 126234-14-8 Catalog No: AG000SED MDL No:

Product Description

Catalog Number:
AG000SED
Chemical Name:
Benzoic acid, 3-nitro-2-[[2-[(phenylmethyl)amino]propyl]amino]-
CAS Number:
126234-14-8
Molecular Formula:
C17H19N3O4
Molecular Weight:
329.3505
IUPAC Name:
2-[2-(benzylamino)propylamino]-3-nitrobenzoic acid
InChI:
InChI=1S/C17H19N3O4/c1-12(18-11-13-6-3-2-4-7-13)10-19-16-14(17(21)22)8-5-9-15(16)20(23)24/h2-9,12,18-19H,10-11H2,1H3,(H,21,22)
InChI Key:
CQLJJMXHHCTIAC-UHFFFAOYSA-N
SMILES:
CC(CNc1c(cccc1[N+](=O)[O-])C(=O)O)NCc1ccccc1

Properties

Complexity:
421  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
329.138g/mol
Formal Charge:
0
Heavy Atom Count:
24  
Hydrogen Bond Acceptor Count:
6  
Hydrogen Bond Donor Count:
3  
Isotope Atom Count:
0
Molecular Weight:
329.356g/mol
Monoisotopic Mass:
329.138g/mol
Rotatable Bond Count:
7  
Topological Polar Surface Area:
107A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
1  

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