3-chloro-N-(2-chloroethyl)-5-methyl-N-propylbenzamide

C13H17Cl2NO — CID 81324581

IUPAC3-chloro-N-(2-chloroethyl)-5-methyl-N-propylbenzamide
SMILESCCCN(CCCl)C(=O)c1cc(C)cc(Cl)c1
InChIInChI=1S/C13H17Cl2NO/c1-3-5-16(6-4-14)13(17)11-7-10(2)8-12(15)9-11/h7-9H,3-6H2,1-2H3
InChIKeyWZXSVIUGUGUNRZ-UHFFFAOYSA-N
MW274.19 g/mol
LogP3.74
Rot. Bonds5

About 3-chloro-N-(2-chloroethyl)-5-methyl-N-propylbenzamide

3-chloro-N-(2-chloroethyl)-5-methyl-N-propylbenzamide (PubChem CID 81324581) has the molecular formula C13H17Cl2NO and a molecular weight of 274.19 g/mol. Its IUPAC name is 3-chloro-N-(2-chloroethyl)-5-methyl-N-propylbenzamide.

Molecular Properties

Compound Name3-chloro-N-(2-chloroethyl)-5-methyl-N-propylbenzamide
PubChem CID81324581
Molecular FormulaC13H17Cl2NO
Molecular Weight274.19 g/mol
Exact Mass273.07
IUPAC Name3-chloro-N-(2-chloroethyl)-5-methyl-N-propylbenzamide
SMILESCCCN(CCCl)C(=O)c1cc(C)cc(Cl)c1
InChIInChI=1S/C13H17Cl2NO/c1-3-5-16(6-4-14)13(17)11-7-10(2)8-12(15)9-11/h7-9H,3-6H2,1-2H3
InChIKeyWZXSVIUGUGUNRZ-UHFFFAOYSA-N
XLogP3.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.19
LogP ≤ 53.74
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

3-chloro-N-(2-chloroethyl)-N-ethyl-5-methylbenzamide
CID 81324424
3-chloro-N-(2-chloroethyl)-N,5-dimethylbenzamide
CID 81324251
3-chloro-N-(2-chloroethyl)-5-methyl-N-pentan-3-ylbenzamide
CID 81325136
N-(2-bromoethyl)-3,5-dichloro-N-propylbenzamide
CID 80665958
N-butyl-3,5-dimethyl-N-propylbenzamide
CID 142843547
N-butyl-3,5-dimethyl-N-propylbenzamide;ethane
CID 142843546
3-chloro-N-(2-chloroethyl)-N-cyclohexyl-5-methylbenzamide
CID 81324250
methyl 3-[(3-chloro-5-methylbenzoyl)-ethylamino]propanoate
CID 80973104
3-chloro-N,N-dipropylbenzamide
CID 669182
3-bromo-N-ethyl-5-methyl-N-propylbenzamide
CID 104851893
N-butyl-3-chloro-5-methyl-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106612127
N-(2-chloroethyl)-3-fluoro-N-propylbenzamide
CID 63392950

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-chloroethyl)-5-methyl-N-propylbenzamide?
The IUPAC name of 3-chloro-N-(2-chloroethyl)-5-methyl-N-propylbenzamide (CID 81324581) is 3-chloro-N-(2-chloroethyl)-5-methyl-N-propylbenzamide.
What is the SMILES notation for 3-chloro-N-(2-chloroethyl)-5-methyl-N-propylbenzamide?
The canonical SMILES for 3-chloro-N-(2-chloroethyl)-5-methyl-N-propylbenzamide is CCCN(CCCl)C(=O)c1cc(C)cc(Cl)c1.
What is the InChIKey of 3-chloro-N-(2-chloroethyl)-5-methyl-N-propylbenzamide?
The InChIKey is WZXSVIUGUGUNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2NO/c1-3-5-16(6-4-14)13(17)11-7-10(2)8-12(15)9-11/h7-9H,3-6H2,1-2H3.
What are the key properties of 3-chloro-N-(2-chloroethyl)-5-methyl-N-propylbenzamide?
3-chloro-N-(2-chloroethyl)-5-methyl-N-propylbenzamide has a molecular weight of 274.19 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-chloroethyl)-5-methyl-N-propylbenzamide is sourced from PubChem (CID 81324581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).