2-chloro-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide

C13H15ClN2O — CID 2393435

IUPAC2-chloro-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide
SMILESCc1cc(C)cc(N(CCC#N)C(=O)CCl)c1
InChIInChI=1S/C13H15ClN2O/c1-10-6-11(2)8-12(7-10)16(5-3-4-15)13(17)9-14/h6-8H,3,5,9H2,1-2H3
InChIKeyBYWYEBONAMUZGE-UHFFFAOYSA-N
MW250.73 g/mol
LogP2.79
Rot. Bonds4

About 2-chloro-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide

2-chloro-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide (PubChem CID 2393435) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 2-chloro-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-chloro-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide
PubChem CID2393435
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name2-chloro-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide
SMILESCc1cc(C)cc(N(CCC#N)C(=O)CCl)c1
InChIInChI=1S/C13H15ClN2O/c1-10-6-11(2)8-12(7-10)16(5-3-4-15)13(17)9-14/h6-8H,3,5,9H2,1-2H3
InChIKeyBYWYEBONAMUZGE-UHFFFAOYSA-N
XLogP2.79
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide
CID 63679867
2-chloro-N-(2-cyanoethyl)-N-phenylacetamide
CID 2404872
4-O-[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851593
N-(2-cyanoethyl)-2-(2,6-dimethylmorpholin-4-yl)-N-(3,5-dimethylphenyl)acetamide
CID 51173567
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 24980694
2-[1-(2-chlorophenyl)ethylamino]-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide
CID 46527143
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 3-hydroxybenzoate
CID 7789889
2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide
CID 55432605
4-bromo-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)-1H-pyrrole-2-carboxamide
CID 60955400
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 2-chloro-4-fluorobenzoate
CID 2108726
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 4,5-dibromothiophene-2-carboxylate
CID 2404750
[2-[N-(2-cyanoethyl)-3,5-dimethylanilino]-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate
CID 55644092

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide?
The IUPAC name of 2-chloro-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide (CID 2393435) is 2-chloro-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide.
What is the SMILES notation for 2-chloro-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide?
The canonical SMILES for 2-chloro-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide is Cc1cc(C)cc(N(CCC#N)C(=O)CCl)c1.
What is the InChIKey of 2-chloro-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide?
The InChIKey is BYWYEBONAMUZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c1-10-6-11(2)8-12(7-10)16(5-3-4-15)13(17)9-14/h6-8H,3,5,9H2,1-2H3.
What are the key properties of 2-chloro-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide?
2-chloro-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide has a molecular weight of 250.73 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-cyanoethyl)-N-(3,5-dimethylphenyl)acetamide is sourced from PubChem (CID 2393435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).