2-chloro-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide

C13H15ClN2O — CID 12005198

IUPAC2-chloro-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(N(CCC#N)C(=O)CCl)cc1C
InChIInChI=1S/C13H15ClN2O/c1-10-4-5-12(8-11(10)2)16(7-3-6-15)13(17)9-14/h4-5,8H,3,7,9H2,1-2H3
InChIKeyQJDWWNYLGUJMCH-UHFFFAOYSA-N
MW250.73 g/mol
LogP2.79
Rot. Bonds4

About 2-chloro-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide

2-chloro-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide (PubChem CID 12005198) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 2-chloro-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name2-chloro-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide
PubChem CID12005198
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name2-chloro-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide
SMILESCc1ccc(N(CCC#N)C(=O)CCl)cc1C
InChIInChI=1S/C13H15ClN2O/c1-10-4-5-12(8-11(10)2)16(7-3-6-15)13(17)9-14/h4-5,8H,3,7,9H2,1-2H3
InChIKeyQJDWWNYLGUJMCH-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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide?
The IUPAC name of 2-chloro-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide (CID 12005198) is 2-chloro-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide.
What is the SMILES notation for 2-chloro-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide?
The canonical SMILES for 2-chloro-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide is Cc1ccc(N(CCC#N)C(=O)CCl)cc1C.
What is the InChIKey of 2-chloro-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide?
The InChIKey is QJDWWNYLGUJMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c1-10-4-5-12(8-11(10)2)16(7-3-6-15)13(17)9-14/h4-5,8H,3,7,9H2,1-2H3.
What are the key properties of 2-chloro-N-(2-cyanoethyl)-N-(3,4-dimethylphenyl)acetamide?
2-chloro-N-(2-cyanoethyl)-N-(3,4-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-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 12005198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).