2-chloro-N-[(2-cyanophenyl)methyl]-N-ethylpropanamide

C13H15ClN2O — CID 54875994

IUPAC2-chloro-N-[(2-cyanophenyl)methyl]-N-ethylpropanamide
SMILESCCN(Cc1ccccc1C#N)C(=O)C(C)Cl
InChIInChI=1S/C13H15ClN2O/c1-3-16(13(17)10(2)14)9-12-7-5-4-6-11(12)8-15/h4-7,10H,3,9H2,1-2H3
InChIKeyJCMUJNSBSJMXEU-UHFFFAOYSA-N
MW250.73 g/mol
LogP2.53
Rot. Bonds4

About 2-chloro-N-[(2-cyanophenyl)methyl]-N-ethylpropanamide

2-chloro-N-[(2-cyanophenyl)methyl]-N-ethylpropanamide (PubChem CID 54875994) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 2-chloro-N-[(2-cyanophenyl)methyl]-N-ethylpropanamide.

Molecular Properties

Compound Name2-chloro-N-[(2-cyanophenyl)methyl]-N-ethylpropanamide
PubChem CID54875994
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name2-chloro-N-[(2-cyanophenyl)methyl]-N-ethylpropanamide
SMILESCCN(Cc1ccccc1C#N)C(=O)C(C)Cl
InChIInChI=1S/C13H15ClN2O/c1-3-16(13(17)10(2)14)9-12-7-5-4-6-11(12)8-15/h4-7,10H,3,9H2,1-2H3
InChIKeyJCMUJNSBSJMXEU-UHFFFAOYSA-N
XLogP2.53
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 ≤ 52.53
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-amino-N-[(2-cyanophenyl)methyl]-N-ethyl-2-thiophen-2-ylacetamide
CID 115286741
ethyl N-[(2-cyanophenyl)methyl]-N-ethylcarbamate
CID 61355544
5-amino-N-[(2-cyanophenyl)methyl]-N-ethyl-4-methylpentanamide
CID 82011067
2-amino-N-[(2-cyanophenyl)methyl]-N-ethyl-5-methoxypentanamide
CID 81071356
2-[(2-cyanophenyl)methylamino]-N,N-diethylpropanamide
CID 103851440
4-amino-N-[(2-cyanophenyl)methyl]-N-ethylbenzamide
CID 60962959
2-[(2-cyanophenyl)methyl-methylamino]-N,N-diethylacetamide
CID 60693832
N-[(2-cyanophenyl)methyl]-N-ethyl-2-(prop-2-ynylamino)acetamide
CID 79287312
N-[(2-cyanophenyl)methyl]-N-ethyl-2H-triazole-4-carboxamide
CID 47355649
4-amino-N-[(2-cyanophenyl)methyl]-N-ethylcyclohexane-1-carboxamide
CID 60963774
2-[[butan-2-yl(ethyl)amino]methyl]benzonitrile
CID 43274527
N-[(2-cyanophenyl)methyl]-N-ethyl-2-(2,2,2-trifluoroethylamino)acetamide
CID 79264374

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2-cyanophenyl)methyl]-N-ethylpropanamide?
The IUPAC name of 2-chloro-N-[(2-cyanophenyl)methyl]-N-ethylpropanamide (CID 54875994) is 2-chloro-N-[(2-cyanophenyl)methyl]-N-ethylpropanamide.
What is the SMILES notation for 2-chloro-N-[(2-cyanophenyl)methyl]-N-ethylpropanamide?
The canonical SMILES for 2-chloro-N-[(2-cyanophenyl)methyl]-N-ethylpropanamide is CCN(Cc1ccccc1C#N)C(=O)C(C)Cl.
What is the InChIKey of 2-chloro-N-[(2-cyanophenyl)methyl]-N-ethylpropanamide?
The InChIKey is JCMUJNSBSJMXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c1-3-16(13(17)10(2)14)9-12-7-5-4-6-11(12)8-15/h4-7,10H,3,9H2,1-2H3.
What are the key properties of 2-chloro-N-[(2-cyanophenyl)methyl]-N-ethylpropanamide?
2-chloro-N-[(2-cyanophenyl)methyl]-N-ethylpropanamide has a molecular weight of 250.73 g/mol, XLogP of 2.53, 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-cyanophenyl)methyl]-N-ethylpropanamide is sourced from PubChem (CID 54875994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).