2-chloro-N-(2-cyanoethyl)-N-phenylpropanamide

C12H13ClN2O — CID 3832680

IUPAC2-chloro-N-(2-cyanoethyl)-N-phenylpropanamide
SMILESCC(Cl)C(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C12H13ClN2O/c1-10(13)12(16)15(9-5-8-14)11-6-3-2-4-7-11/h2-4,6-7,10H,5,9H2,1H3
InChIKeyYCNHVRZRJLTKBX-UHFFFAOYSA-N
MW236.70 g/mol
LogP2.56
Rot. Bonds4

About 2-chloro-N-(2-cyanoethyl)-N-phenylpropanamide

2-chloro-N-(2-cyanoethyl)-N-phenylpropanamide (PubChem CID 3832680) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 2-chloro-N-(2-cyanoethyl)-N-phenylpropanamide.

Molecular Properties

Compound Name2-chloro-N-(2-cyanoethyl)-N-phenylpropanamide
PubChem CID3832680
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name2-chloro-N-(2-cyanoethyl)-N-phenylpropanamide
SMILESCC(Cl)C(=O)N(CCC#N)c1ccccc1
InChIInChI=1S/C12H13ClN2O/c1-10(13)12(16)15(9-5-8-14)11-6-3-2-4-7-11/h2-4,6-7,10H,5,9H2,1H3
InChIKeyYCNHVRZRJLTKBX-UHFFFAOYSA-N
XLogP2.56
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 52.56
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-phenylpropanamide?
The IUPAC name of 2-chloro-N-(2-cyanoethyl)-N-phenylpropanamide (CID 3832680) is 2-chloro-N-(2-cyanoethyl)-N-phenylpropanamide.
What is the SMILES notation for 2-chloro-N-(2-cyanoethyl)-N-phenylpropanamide?
The canonical SMILES for 2-chloro-N-(2-cyanoethyl)-N-phenylpropanamide is CC(Cl)C(=O)N(CCC#N)c1ccccc1.
What is the InChIKey of 2-chloro-N-(2-cyanoethyl)-N-phenylpropanamide?
The InChIKey is YCNHVRZRJLTKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c1-10(13)12(16)15(9-5-8-14)11-6-3-2-4-7-11/h2-4,6-7,10H,5,9H2,1H3.
What are the key properties of 2-chloro-N-(2-cyanoethyl)-N-phenylpropanamide?
2-chloro-N-(2-cyanoethyl)-N-phenylpropanamide has a molecular weight of 236.70 g/mol, XLogP of 2.56, 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-phenylpropanamide is sourced from PubChem (CID 3832680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).