3-chloro-N-(2-chloroethyl)-N-ethyl-5-methylbenzamide

C12H15Cl2NO — CID 81324424

IUPAC3-chloro-N-(2-chloroethyl)-N-ethyl-5-methylbenzamide
SMILESCCN(CCCl)C(=O)c1cc(C)cc(Cl)c1
InChIInChI=1S/C12H15Cl2NO/c1-3-15(5-4-13)12(16)10-6-9(2)7-11(14)8-10/h6-8H,3-5H2,1-2H3
InChIKeyFCPJUGAAFFJZSQ-UHFFFAOYSA-N
MW260.16 g/mol
LogP3.35
Rot. Bonds4

About 3-chloro-N-(2-chloroethyl)-N-ethyl-5-methylbenzamide

3-chloro-N-(2-chloroethyl)-N-ethyl-5-methylbenzamide (PubChem CID 81324424) has the molecular formula C12H15Cl2NO and a molecular weight of 260.16 g/mol. Its IUPAC name is 3-chloro-N-(2-chloroethyl)-N-ethyl-5-methylbenzamide.

Molecular Properties

Compound Name3-chloro-N-(2-chloroethyl)-N-ethyl-5-methylbenzamide
PubChem CID81324424
Molecular FormulaC12H15Cl2NO
Molecular Weight260.16 g/mol
Exact Mass259.05
IUPAC Name3-chloro-N-(2-chloroethyl)-N-ethyl-5-methylbenzamide
SMILESCCN(CCCl)C(=O)c1cc(C)cc(Cl)c1
InChIInChI=1S/C12H15Cl2NO/c1-3-15(5-4-13)12(16)10-6-9(2)7-11(14)8-10/h6-8H,3-5H2,1-2H3
InChIKeyFCPJUGAAFFJZSQ-UHFFFAOYSA-N
XLogP3.35
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.16
LogP ≤ 53.35
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)-5-methyl-N-propylbenzamide
CID 81324581
methyl 3-[(3-chloro-5-methylbenzoyl)-ethylamino]propanoate
CID 80973104
3-chloro-N-(2-chloroethyl)-N,5-dimethylbenzamide
CID 81324251
3-chloro-N-(2-chloroethyl)-5-methyl-N-pentan-3-ylbenzamide
CID 81325136
3-chloro-N-(2-chloroethyl)-N-cyclohexyl-5-methylbenzamide
CID 81324250
3-bromo-N-ethyl-5-methyl-N-propylbenzamide
CID 104851893
3-bromo-N-(3-bromopropyl)-5-chloro-N-ethylbenzamide
CID 107941380
N-(2-chloroethyl)-N-ethylpyridine-4-carboxamide
CID 63395039
N-butyl-3-chloro-5-methyl-N-(pyrrolidin-2-ylmethyl)benzamide
CID 106612127
2-[(3-chloro-5-methylbenzoyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 81322907
5-chloro-N-(2-chloroethyl)-N-ethyl-2-hydroxybenzamide
CID 63394967
N-(2-chloroethyl)-N-ethyl-6-methylpyridine-3-carboxamide
CID 63395365

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-chloroethyl)-N-ethyl-5-methylbenzamide?
The IUPAC name of 3-chloro-N-(2-chloroethyl)-N-ethyl-5-methylbenzamide (CID 81324424) is 3-chloro-N-(2-chloroethyl)-N-ethyl-5-methylbenzamide.
What is the SMILES notation for 3-chloro-N-(2-chloroethyl)-N-ethyl-5-methylbenzamide?
The canonical SMILES for 3-chloro-N-(2-chloroethyl)-N-ethyl-5-methylbenzamide is CCN(CCCl)C(=O)c1cc(C)cc(Cl)c1.
What is the InChIKey of 3-chloro-N-(2-chloroethyl)-N-ethyl-5-methylbenzamide?
The InChIKey is FCPJUGAAFFJZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO/c1-3-15(5-4-13)12(16)10-6-9(2)7-11(14)8-10/h6-8H,3-5H2,1-2H3.
What are the key properties of 3-chloro-N-(2-chloroethyl)-N-ethyl-5-methylbenzamide?
3-chloro-N-(2-chloroethyl)-N-ethyl-5-methylbenzamide has a molecular weight of 260.16 g/mol, XLogP of 3.35, 4 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-ethyl-5-methylbenzamide is sourced from PubChem (CID 81324424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).