2-[(2-chloro-4-cyanophenyl)methylamino]-N,N-dimethylacetamide

C12H14ClN3O — CID 102664033

IUPAC2-[(2-chloro-4-cyanophenyl)methylamino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CNCc1ccc(C#N)cc1Cl
InChIInChI=1S/C12H14ClN3O/c1-16(2)12(17)8-15-7-10-4-3-9(6-14)5-11(10)13/h3-5,15H,7-8H2,1-2H3
InChIKeyLKYOKWPDUBDLKZ-UHFFFAOYSA-N
MW251.72 g/mol
LogP1.39
Rot. Bonds4

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

2-[(2-chloro-4-cyanophenyl)methylamino]-N,N-dimethylacetamide (PubChem CID 102664033) 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,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(2-chloro-4-cyanophenyl)methylamino]-N,N-dimethylacetamide
PubChem CID102664033
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name2-[(2-chloro-4-cyanophenyl)methylamino]-N,N-dimethylacetamide
SMILESCN(C)C(=O)CNCc1ccc(C#N)cc1Cl
InChIInChI=1S/C12H14ClN3O/c1-16(2)12(17)8-15-7-10-4-3-9(6-14)5-11(10)13/h3-5,15H,7-8H2,1-2H3
InChIKeyLKYOKWPDUBDLKZ-UHFFFAOYSA-N
XLogP1.39
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-chloro-4-cyanophenyl)methylamino]-N-ethylacetamide
CID 102664089
ethyl 4-[(2-chloro-4-cyanophenyl)methylamino]butanoate
CID 102664608
N-tert-butyl-3-[(2-chloro-4-cyanophenyl)methylamino]propanamide
CID 102665024
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-[(3-hydroxypentylamino)methyl]benzonitrile
CID 102665127
3-chloro-4-[(3-methylsulfanylpropylamino)methyl]benzonitrile
CID 102664562
methyl 2-[(2-chloro-4-cyanophenyl)methylamino]propanoate
CID 102664268
3-chloro-4-[(2-methylsulfinylpropylamino)methyl]benzonitrile
CID 102665099
3-chloro-4-[[2-hydroxyethyl(methyl)amino]methyl]benzonitrile
CID 102665322
2-[(2-chloro-4-cyanophenyl)methyl-methylamino]acetamide
CID 102665299

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-cyanophenyl)methylamino]-N,N-dimethylacetamide?
The IUPAC name of 2-[(2-chloro-4-cyanophenyl)methylamino]-N,N-dimethylacetamide (CID 102664033) is 2-[(2-chloro-4-cyanophenyl)methylamino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(2-chloro-4-cyanophenyl)methylamino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(2-chloro-4-cyanophenyl)methylamino]-N,N-dimethylacetamide is CN(C)C(=O)CNCc1ccc(C#N)cc1Cl.
What is the InChIKey of 2-[(2-chloro-4-cyanophenyl)methylamino]-N,N-dimethylacetamide?
The InChIKey is LKYOKWPDUBDLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-16(2)12(17)8-15-7-10-4-3-9(6-14)5-11(10)13/h3-5,15H,7-8H2,1-2H3.
What are the key properties of 2-[(2-chloro-4-cyanophenyl)methylamino]-N,N-dimethylacetamide?
2-[(2-chloro-4-cyanophenyl)methylamino]-N,N-dimethylacetamide has a molecular weight of 251.72 g/mol, XLogP of 1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-cyanophenyl)methylamino]-N,N-dimethylacetamide is sourced from PubChem (CID 102664033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).