3-(3-chloro-2-cyanoanilino)-3-methylbutanamide

C12H14ClN3O — CID 106096722

IUPAC3-(3-chloro-2-cyanoanilino)-3-methylbutanamide
SMILESCC(C)(CC(N)=O)Nc1cccc(Cl)c1C#N
InChIInChI=1S/C12H14ClN3O/c1-12(2,6-11(15)17)16-10-5-3-4-9(13)8(10)7-14/h3-5,16H,6H2,1-2H3,(H2,15,17)
InChIKeySFVAPTJXWVUZND-UHFFFAOYSA-N
MW251.72 g/mol
LogP2.28
Rot. Bonds4

About 3-(3-chloro-2-cyanoanilino)-3-methylbutanamide

3-(3-chloro-2-cyanoanilino)-3-methylbutanamide (PubChem CID 106096722) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 3-(3-chloro-2-cyanoanilino)-3-methylbutanamide.

Molecular Properties

Compound Name3-(3-chloro-2-cyanoanilino)-3-methylbutanamide
PubChem CID106096722
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name3-(3-chloro-2-cyanoanilino)-3-methylbutanamide
SMILESCC(C)(CC(N)=O)Nc1cccc(Cl)c1C#N
InChIInChI=1S/C12H14ClN3O/c1-12(2,6-11(15)17)16-10-5-3-4-9(13)8(10)7-14/h3-5,16H,6H2,1-2H3,(H2,15,17)
InChIKeySFVAPTJXWVUZND-UHFFFAOYSA-N
XLogP2.28
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.72
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-bromo-2-cyanoanilino)-3-methylbutanamide
CID 114142914
3-(2-carbamothioyl-3-chloroanilino)-3-methylbutanamide
CID 106096811
3-(4-chloro-2-cyanoanilino)-3-methylbutanamide
CID 106096695
3-(5-chloro-2-cyanoanilino)-3-methylbutanamide
CID 114142911
2-chloro-6-[(1-hydroxy-2-phenylpropan-2-yl)amino]benzonitrile
CID 105058533
2-chloro-6-[(4-hydroxy-2,2-dimethylbutyl)amino]benzonitrile
CID 106144665
3-(2-cyano-6-methylanilino)-3-methylbutanamide
CID 106096700
3-[(3-chloro-2-cyanoanilino)methyl]benzoic acid
CID 62502243
2-(2-aminoethylamino)-6-chlorobenzonitrile
CID 62496330
N-(3-chloro-2-cyanophenyl)benzamide
CID 102229158
3-(2-amino-3-methylsulfonylanilino)-3-methylbutanamide
CID 106095627
2-chloro-6-hydrazinylbenzonitrile;hydrochloride
CID 53416800

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-cyanoanilino)-3-methylbutanamide?
The IUPAC name of 3-(3-chloro-2-cyanoanilino)-3-methylbutanamide (CID 106096722) is 3-(3-chloro-2-cyanoanilino)-3-methylbutanamide.
What is the SMILES notation for 3-(3-chloro-2-cyanoanilino)-3-methylbutanamide?
The canonical SMILES for 3-(3-chloro-2-cyanoanilino)-3-methylbutanamide is CC(C)(CC(N)=O)Nc1cccc(Cl)c1C#N.
What is the InChIKey of 3-(3-chloro-2-cyanoanilino)-3-methylbutanamide?
The InChIKey is SFVAPTJXWVUZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-12(2,6-11(15)17)16-10-5-3-4-9(13)8(10)7-14/h3-5,16H,6H2,1-2H3,(H2,15,17).
What are the key properties of 3-(3-chloro-2-cyanoanilino)-3-methylbutanamide?
3-(3-chloro-2-cyanoanilino)-3-methylbutanamide has a molecular weight of 251.72 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-cyanoanilino)-3-methylbutanamide is sourced from PubChem (CID 106096722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).