N-(2-bromoethyl)-N-butyl-4-chloro-2-methylbenzamide

C14H19BrClNO — CID 114028179

IUPACN-(2-bromoethyl)-N-butyl-4-chloro-2-methylbenzamide
SMILESCCCCN(CCBr)C(=O)c1ccc(Cl)cc1C
InChIInChI=1S/C14H19BrClNO/c1-3-4-8-17(9-7-15)14(18)13-6-5-12(16)10-11(13)2/h5-6,10H,3-4,7-9H2,1-2H3
InChIKeyIKXVKQSCHCLYRT-UHFFFAOYSA-N
MW332.67 g/mol
LogP4.29
Rot. Bonds6

About N-(2-bromoethyl)-N-butyl-4-chloro-2-methylbenzamide

N-(2-bromoethyl)-N-butyl-4-chloro-2-methylbenzamide (PubChem CID 114028179) has the molecular formula C14H19BrClNO and a molecular weight of 332.67 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-butyl-4-chloro-2-methylbenzamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-butyl-4-chloro-2-methylbenzamide
PubChem CID114028179
Molecular FormulaC14H19BrClNO
Molecular Weight332.67 g/mol
Exact Mass331.03
IUPAC NameN-(2-bromoethyl)-N-butyl-4-chloro-2-methylbenzamide
SMILESCCCCN(CCBr)C(=O)c1ccc(Cl)cc1C
InChIInChI=1S/C14H19BrClNO/c1-3-4-8-17(9-7-15)14(18)13-6-5-12(16)10-11(13)2/h5-6,10H,3-4,7-9H2,1-2H3
InChIKeyIKXVKQSCHCLYRT-UHFFFAOYSA-N
XLogP4.29
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.67
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromoethyl)-N-butyl-2,4-difluorobenzamide
CID 80662300
N-(2-bromoethyl)-5-chloro-2-fluoro-N-propylbenzamide
CID 80665950
2-bromo-N-butyl-4-chloro-N-(2-chloroethyl)benzamide
CID 107993555
N-(2-bromoethyl)-N-ethyl-2,4-dimethylbenzamide
CID 80661347
N-(2-bromoethyl)-N-butyl-2,4,5-trifluoro-3-hydroxybenzamide
CID 80659762
N-(2-bromoethyl)-N-butyl-3-chloro-4-methylthiophene-2-carboxamide
CID 103405901
N-(2-bromoethyl)-N-butyl-2,6-difluorobenzamide
CID 80658889
N-(2-bromoethyl)-4-fluoro-3-methyl-N-propylbenzamide
CID 80660124
N-[2-(2-bromoethoxy)ethyl]-4-chloro-N,2-dimethylbenzamide
CID 114242797
N-benzyl-N-(2-bromoethyl)-5-chloro-2-methylbenzamide
CID 82875926
N-butyl-4-chloro-N-(2-chloroethyl)-2-nitrobenzamide
CID 63391034
N-(2-bromoethyl)-N-butyl-1,5-dimethylpyrazole-4-carboxamide
CID 80658700

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-butyl-4-chloro-2-methylbenzamide?
The IUPAC name of N-(2-bromoethyl)-N-butyl-4-chloro-2-methylbenzamide (CID 114028179) is N-(2-bromoethyl)-N-butyl-4-chloro-2-methylbenzamide.
What is the SMILES notation for N-(2-bromoethyl)-N-butyl-4-chloro-2-methylbenzamide?
The canonical SMILES for N-(2-bromoethyl)-N-butyl-4-chloro-2-methylbenzamide is CCCCN(CCBr)C(=O)c1ccc(Cl)cc1C.
What is the InChIKey of N-(2-bromoethyl)-N-butyl-4-chloro-2-methylbenzamide?
The InChIKey is IKXVKQSCHCLYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClNO/c1-3-4-8-17(9-7-15)14(18)13-6-5-12(16)10-11(13)2/h5-6,10H,3-4,7-9H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N-butyl-4-chloro-2-methylbenzamide?
N-(2-bromoethyl)-N-butyl-4-chloro-2-methylbenzamide has a molecular weight of 332.67 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-butyl-4-chloro-2-methylbenzamide is sourced from PubChem (CID 114028179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).