3-chloro-N-(2-chloroethyl)-N,5-dimethylbenzamide

C11H13Cl2NO — CID 81324251

IUPAC3-chloro-N-(2-chloroethyl)-N,5-dimethylbenzamide
SMILESCc1cc(Cl)cc(C(=O)N(C)CCCl)c1
InChIInChI=1S/C11H13Cl2NO/c1-8-5-9(7-10(13)6-8)11(15)14(2)4-3-12/h5-7H,3-4H2,1-2H3
InChIKeyABOQFJCMQZKQSU-UHFFFAOYSA-N
MW246.14 g/mol
LogP2.96
Rot. Bonds3

About 3-chloro-N-(2-chloroethyl)-N,5-dimethylbenzamide

3-chloro-N-(2-chloroethyl)-N,5-dimethylbenzamide (PubChem CID 81324251) has the molecular formula C11H13Cl2NO and a molecular weight of 246.14 g/mol. Its IUPAC name is 3-chloro-N-(2-chloroethyl)-N,5-dimethylbenzamide.

Molecular Properties

Compound Name3-chloro-N-(2-chloroethyl)-N,5-dimethylbenzamide
PubChem CID81324251
Molecular FormulaC11H13Cl2NO
Molecular Weight246.14 g/mol
Exact Mass245.04
IUPAC Name3-chloro-N-(2-chloroethyl)-N,5-dimethylbenzamide
SMILESCc1cc(Cl)cc(C(=O)N(C)CCCl)c1
InChIInChI=1S/C11H13Cl2NO/c1-8-5-9(7-10(13)6-8)11(15)14(2)4-3-12/h5-7H,3-4H2,1-2H3
InChIKeyABOQFJCMQZKQSU-UHFFFAOYSA-N
XLogP2.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.14
LogP ≤ 52.96
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)-5-methyl-N-propylbenzamide
CID 81324581
3-chloro-N-(2-chloroethyl)-5-methyl-N-pentan-3-ylbenzamide
CID 81325136
N-(3-amino-4-methylpentyl)-3-chloro-N,5-dimethylbenzamide
CID 115317476
3-chloro-N-(2-hydroxy-2-methylpropyl)-N,5-dimethylbenzamide
CID 81002742
3-chloro-N-(2-chloroethyl)-N-cyclohexyl-5-methylbenzamide
CID 81324250
N-(3-bromopropyl)-3,5-dichloro-N-methylbenzamide
CID 106441473
3-chloro-N,5-dimethyl-N-(piperidin-3-ylmethyl)benzamide
CID 106627859
2-[(3-chloro-5-methylbenzoyl)-methylamino]-2-methylpropanoic acid
CID 81323987
3-chloro-N-(2-cyanoethyl)-5-methyl-N-propan-2-ylbenzamide
CID 81005610
3-bromo-N-butyl-5-chloro-N-methylbenzamide
CID 110415930
3-bromo-4-chloro-N-(2-chloroethyl)-N-methylbenzamide
CID 107993565

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-chloroethyl)-N,5-dimethylbenzamide?
The IUPAC name of 3-chloro-N-(2-chloroethyl)-N,5-dimethylbenzamide (CID 81324251) is 3-chloro-N-(2-chloroethyl)-N,5-dimethylbenzamide.
What is the SMILES notation for 3-chloro-N-(2-chloroethyl)-N,5-dimethylbenzamide?
The canonical SMILES for 3-chloro-N-(2-chloroethyl)-N,5-dimethylbenzamide is Cc1cc(Cl)cc(C(=O)N(C)CCCl)c1.
What is the InChIKey of 3-chloro-N-(2-chloroethyl)-N,5-dimethylbenzamide?
The InChIKey is ABOQFJCMQZKQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Cl2NO/c1-8-5-9(7-10(13)6-8)11(15)14(2)4-3-12/h5-7H,3-4H2,1-2H3.
What are the key properties of 3-chloro-N-(2-chloroethyl)-N,5-dimethylbenzamide?
3-chloro-N-(2-chloroethyl)-N,5-dimethylbenzamide has a molecular weight of 246.14 g/mol, XLogP of 2.96, 3 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)-N,5-dimethylbenzamide is sourced from PubChem (CID 81324251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).