N-(4-Methyl-2-nitrophenyl)benzenepropanamine - CAS 833454-98-1

Catalog:	BB059492
Product Name:	N-(4-Methyl-2-nitrophenyl)benzenepropanamine
CAS:	833454-98-1
Synonyms:	4-Methyl-2-nitro-N-(3-phenylpropyl)aniline; N-(4-Methyl-2-nitrophenyl)benzenepropanamine; Benzenepropanamine, N-(4-methyl-2-nitrophenyl)-; N-phenylpropyl-4-methyl-2-nitroaniline

Technical Data

IUPAC Name:	4-methyl-2-nitro-N-(3-phenylpropyl)aniline
Description:	N-(4-Methyl-2-nitrophenyl)benzenepropanamine is an intermediate in the synthesis of a cell-permeable, selective blocker of nuclear translocation of NF-KB p65. NF-KB activation inhibitor II, JSH-23.
Molecular Weight:	270.33
Molecular Formula:	C16H18N2O2
Canonical SMILES:	CC1=CC(=C(C=C1)NCCCC2=CC=CC=C2)[N+](=O)[O-]
InChI:	InChI=1S/C16H18N2O2/c1-13-9-10-15(16(12-13)18(19)20)17-11-5-8-14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17H,5,8,11H2,1H3
InChI Key:	SUUZXWDSHFYDOQ-UHFFFAOYSA-N
Solubility:	Chloroform
Appearance:	Orange Crystal
References:	Shin, H.M., et al. FEBS Lett., 571, 50 (2004),.

Complexity:	297
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	270.136827821
Formal Charge:	0
Heavy Atom Count:	20
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	270.136827821
Rotatable Bond Count:	5
Topological Polar Surface Area:	57.8Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	5