2-bromo-N-butyl-4-chloro-N-(2-chloroethyl)benzamide

C13H16BrCl2NO — CID 107993555

IUPAC2-bromo-N-butyl-4-chloro-N-(2-chloroethyl)benzamide
SMILESCCCCN(CCCl)C(=O)c1ccc(Cl)cc1Br
InChIInChI=1S/C13H16BrCl2NO/c1-2-3-7-17(8-6-15)13(18)11-5-4-10(16)9-12(11)14/h4-5,9H,2-3,6-8H2,1H3
InChIKeyLXBJVZINVWLXTH-UHFFFAOYSA-N
MW353.09 g/mol
LogP4.58
Rot. Bonds6

About 2-bromo-N-butyl-4-chloro-N-(2-chloroethyl)benzamide

2-bromo-N-butyl-4-chloro-N-(2-chloroethyl)benzamide (PubChem CID 107993555) has the molecular formula C13H16BrCl2NO and a molecular weight of 353.09 g/mol. Its IUPAC name is 2-bromo-N-butyl-4-chloro-N-(2-chloroethyl)benzamide.

Molecular Properties

Compound Name2-bromo-N-butyl-4-chloro-N-(2-chloroethyl)benzamide
PubChem CID107993555
Molecular FormulaC13H16BrCl2NO
Molecular Weight353.09 g/mol
Exact Mass350.98
IUPAC Name2-bromo-N-butyl-4-chloro-N-(2-chloroethyl)benzamide
SMILESCCCCN(CCCl)C(=O)c1ccc(Cl)cc1Br
InChIInChI=1S/C13H16BrCl2NO/c1-2-3-7-17(8-6-15)13(18)11-5-4-10(16)9-12(11)14/h4-5,9H,2-3,6-8H2,1H3
InChIKeyLXBJVZINVWLXTH-UHFFFAOYSA-N
XLogP4.58
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.09
LogP ≤ 54.58
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-butyl-4-chloro-N-(2-chloroethyl)-2-nitrobenzamide
CID 63391034
N-(2-bromoethyl)-N-butyl-4-chloro-2-methylbenzamide
CID 114028179
2-bromo-4-chloro-N-prop-2-enyl-N-propylbenzamide
CID 107988333
2-bromo-5-chloro-N,N-dipropylbenzamide
CID 78849542
2-bromo-N,N-dibutylbenzamide
CID 2843235
N-butyl-3-chloro-N-(2-chloroethyl)-2-fluorobenzamide
CID 81262386
5-amino-2-bromo-N,N-dibutyl-4-fluorobenzamide
CID 62815244
methyl 3-[(2-bromo-4-chlorobenzoyl)-(2-methoxyethyl)amino]propanoate
CID 103765245
N-butyl-N-(2-chloroethyl)benzamide
CID 63390876
5-chloro-N-(2-chloroethyl)-N-ethyl-2-hydroxybenzamide
CID 63394967
4-bromo-N,N-dibutyl-2-sulfanylbenzamide
CID 107022149
3-bromo-N,N-dibutyl-4-fluorobenzamide
CID 103706821

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-butyl-4-chloro-N-(2-chloroethyl)benzamide?
The IUPAC name of 2-bromo-N-butyl-4-chloro-N-(2-chloroethyl)benzamide (CID 107993555) is 2-bromo-N-butyl-4-chloro-N-(2-chloroethyl)benzamide.
What is the SMILES notation for 2-bromo-N-butyl-4-chloro-N-(2-chloroethyl)benzamide?
The canonical SMILES for 2-bromo-N-butyl-4-chloro-N-(2-chloroethyl)benzamide is CCCCN(CCCl)C(=O)c1ccc(Cl)cc1Br.
What is the InChIKey of 2-bromo-N-butyl-4-chloro-N-(2-chloroethyl)benzamide?
The InChIKey is LXBJVZINVWLXTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrCl2NO/c1-2-3-7-17(8-6-15)13(18)11-5-4-10(16)9-12(11)14/h4-5,9H,2-3,6-8H2,1H3.
What are the key properties of 2-bromo-N-butyl-4-chloro-N-(2-chloroethyl)benzamide?
2-bromo-N-butyl-4-chloro-N-(2-chloroethyl)benzamide has a molecular weight of 353.09 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-butyl-4-chloro-N-(2-chloroethyl)benzamide is sourced from PubChem (CID 107993555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).