2-[(2-chloro-4-cyanophenyl)methylamino]-N-ethylacetamide

C12H14ClN3O — CID 102664089

IUPAC2-[(2-chloro-4-cyanophenyl)methylamino]-N-ethylacetamide
SMILESCCNC(=O)CNCc1ccc(C#N)cc1Cl
InChIInChI=1S/C12H14ClN3O/c1-2-16-12(17)8-15-7-10-4-3-9(6-14)5-11(10)13/h3-5,15H,2,7-8H2,1H3,(H,16,17)
InChIKeyWCEFNYPLBYETOE-UHFFFAOYSA-N
MW251.72 g/mol
LogP1.44
Rot. Bonds5

About 2-[(2-chloro-4-cyanophenyl)methylamino]-N-ethylacetamide

2-[(2-chloro-4-cyanophenyl)methylamino]-N-ethylacetamide (PubChem CID 102664089) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 2-[(2-chloro-4-cyanophenyl)methylamino]-N-ethylacetamide.

Molecular Properties

Compound Name2-[(2-chloro-4-cyanophenyl)methylamino]-N-ethylacetamide
PubChem CID102664089
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name2-[(2-chloro-4-cyanophenyl)methylamino]-N-ethylacetamide
SMILESCCNC(=O)CNCc1ccc(C#N)cc1Cl
InChIInChI=1S/C12H14ClN3O/c1-2-16-12(17)8-15-7-10-4-3-9(6-14)5-11(10)13/h3-5,15H,2,7-8H2,1H3,(H,16,17)
InChIKeyWCEFNYPLBYETOE-UHFFFAOYSA-N
XLogP1.44
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-cyano-2-fluorophenyl)methylamino]-N-ethylacetamide
CID 43567000
2-[(2,4-dichlorophenyl)methylamino]-N-ethylacetamide
CID 43399947
2-[(2-chloro-4-cyanophenyl)methylamino]-N,N-dimethylacetamide
CID 102664033
N-tert-butyl-3-[(2-chloro-4-cyanophenyl)methylamino]propanamide
CID 102665024
ethyl 4-[(2-chloro-4-cyanophenyl)methylamino]butanoate
CID 102664608
3-chloro-4-[(3-hydroxypentylamino)methyl]benzonitrile
CID 102665127
3-chloro-4-[[(2-chlorophenyl)methylamino]methyl]benzonitrile
CID 102663839
3-[(2-chloro-4-cyanophenyl)methylamino]-2,2,3-trimethylbutanoic acid
CID 102669016
(2S)-2-[(2-chloro-4-cyanophenyl)methylamino]propanoic acid
CID 102669063
3-chloro-4-[(pentan-3-ylamino)methyl]benzonitrile
CID 102663768
2-[2-(2,4-dichlorophenyl)ethylamino]-N-ethylacetamide
CID 28578887
3-chloro-4-[(1-hydroxybutan-2-ylamino)methyl]benzonitrile
CID 102664054

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-cyanophenyl)methylamino]-N-ethylacetamide?
The IUPAC name of 2-[(2-chloro-4-cyanophenyl)methylamino]-N-ethylacetamide (CID 102664089) is 2-[(2-chloro-4-cyanophenyl)methylamino]-N-ethylacetamide.
What is the SMILES notation for 2-[(2-chloro-4-cyanophenyl)methylamino]-N-ethylacetamide?
The canonical SMILES for 2-[(2-chloro-4-cyanophenyl)methylamino]-N-ethylacetamide is CCNC(=O)CNCc1ccc(C#N)cc1Cl.
What is the InChIKey of 2-[(2-chloro-4-cyanophenyl)methylamino]-N-ethylacetamide?
The InChIKey is WCEFNYPLBYETOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-2-16-12(17)8-15-7-10-4-3-9(6-14)5-11(10)13/h3-5,15H,2,7-8H2,1H3,(H,16,17).
What are the key properties of 2-[(2-chloro-4-cyanophenyl)methylamino]-N-ethylacetamide?
2-[(2-chloro-4-cyanophenyl)methylamino]-N-ethylacetamide has a molecular weight of 251.72 g/mol, XLogP of 1.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-cyanophenyl)methylamino]-N-ethylacetamide is sourced from PubChem (CID 102664089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).