N,N-Bis(1-methylethyl)-2-(1-naphthalenyl)-benzamide - CAS 132464-44-9

Catalog:	BB072844
Product Name:	N,N-Bis(1-methylethyl)-2-(1-naphthalenyl)-benzamide
CAS:	132464-44-9
Synonyms:	N,N-Diisopropyl-2-(naphthalen-1-yl)benzamide; N,N-Diisopropyl-2-(1-naphthyl)benzamide

Technical Data

IUPAC Name:	2-naphthalen-1-yl-N,N-di(propan-2-yl)benzamide
Description:	N,N-Bis(1-methylethyl)-2-(1-naphthalenyl)-benzamide is an intermediate of 7H-Benzo[c]fluorene, which is a polycyclic aomatic hydrocarbon (PAH) with mutagenic activity. 7H-Benzo[c]fluorene is a major DNA adduct-forming component of coal tar. Recent studies suggest that 7H-Benzo[c]fluorene may be capable of inducing lung tumors.
Molecular Weight:	331.45
Molecular Formula:	C23H25NO
Canonical SMILES:	CC(C)N(C(C)C)C(=O)C1=CC=CC=C1C2=CC=CC3=CC=CC=C32
InChI:	InChI=1S/C23H25NO/c1-16(2)24(17(3)4)23(25)22-14-8-7-13-21(22)20-15-9-11-18-10-5-6-12-19(18)20/h5-17H,1-4H3
InChI Key:	DGMMTNOIWIIDFV-UHFFFAOYSA-N
Solubility:	Dichloromethane, Ethyl Acetate
Appearance:	Tan Solid
References:	Lavoie, E.L. et al. Mutat. Res. Lett., 91, 167 (1981); Koganti, A. et al. Carcinogenesis, 21, 1601 (2000); Weyand, E.H. et al. Polycyc. Arom. Comp., 24, 1 (2004).

Complexity:	435
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	331.193614421
Formal Charge:	0
Heavy Atom Count:	25
Hydrogen Bond Acceptor Count:	1
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	331.193614421
Rotatable Bond Count:	4
Topological Polar Surface Area:	20.3Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	5.9