2-(2-chloro-4-cyanoanilino)-3-methylbutanamide

C12H14ClN3O — CID 106345598

IUPAC2-(2-chloro-4-cyanoanilino)-3-methylbutanamide
SMILESCC(C)C(Nc1ccc(C#N)cc1Cl)C(N)=O
InChIInChI=1S/C12H14ClN3O/c1-7(2)11(12(15)17)16-10-4-3-8(6-14)5-9(10)13/h3-5,7,11,16H,1-2H3,(H2,15,17)
InChIKeyHVSPBJYSBDBLSG-UHFFFAOYSA-N
MW251.72 g/mol
LogP2.13
Rot. Bonds4

About 2-(2-chloro-4-cyanoanilino)-3-methylbutanamide

2-(2-chloro-4-cyanoanilino)-3-methylbutanamide (PubChem CID 106345598) has the molecular formula C12H14ClN3O and a molecular weight of 251.72 g/mol. Its IUPAC name is 2-(2-chloro-4-cyanoanilino)-3-methylbutanamide.

Molecular Properties

Compound Name2-(2-chloro-4-cyanoanilino)-3-methylbutanamide
PubChem CID106345598
Molecular FormulaC12H14ClN3O
Molecular Weight251.72 g/mol
Exact Mass251.08
IUPAC Name2-(2-chloro-4-cyanoanilino)-3-methylbutanamide
SMILESCC(C)C(Nc1ccc(C#N)cc1Cl)C(N)=O
InChIInChI=1S/C12H14ClN3O/c1-7(2)11(12(15)17)16-10-4-3-8(6-14)5-9(10)13/h3-5,7,11,16H,1-2H3,(H2,15,17)
InChIKeyHVSPBJYSBDBLSG-UHFFFAOYSA-N
XLogP2.13
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 ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromo-4-cyanoanilino)-3-methylbutanamide
CID 106345596
2-(2-chloro-4-cyanoanilino)butanamide
CID 107807872
3-chloro-4-(3-methylbutan-2-ylamino)benzonitrile
CID 55180669
2-(4-amino-2-cyanoanilino)-3-methylbutanamide
CID 106343969
methyl 3-(2-chloro-4-cyanoanilino)butanoate
CID 107807819
2-(2-chloro-4-cyanoanilino)-N-cyclopropylpropanamide
CID 113407706
3-chloro-4-(4-hydroxybutan-2-ylamino)benzonitrile
CID 83176852
(2S)-2-amino-N-(2-chloro-4-cyanophenyl)-3-methylpentanamide
CID 107808073
3-chloro-4-(5-methylhexan-2-ylamino)benzonitrile
CID 63926297
3-chloro-4-(1,1-dimethoxypropan-2-ylamino)benzonitrile
CID 107807565
(2S)-2-[(5-cyano-2-pyridinyl)amino]-3-methylbutanamide
CID 97236005
2-(2-bromo-4-cyanoanilino)-3-methylbutanoic acid
CID 82796923

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-cyanoanilino)-3-methylbutanamide?
The IUPAC name of 2-(2-chloro-4-cyanoanilino)-3-methylbutanamide (CID 106345598) is 2-(2-chloro-4-cyanoanilino)-3-methylbutanamide.
What is the SMILES notation for 2-(2-chloro-4-cyanoanilino)-3-methylbutanamide?
The canonical SMILES for 2-(2-chloro-4-cyanoanilino)-3-methylbutanamide is CC(C)C(Nc1ccc(C#N)cc1Cl)C(N)=O.
What is the InChIKey of 2-(2-chloro-4-cyanoanilino)-3-methylbutanamide?
The InChIKey is HVSPBJYSBDBLSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O/c1-7(2)11(12(15)17)16-10-4-3-8(6-14)5-9(10)13/h3-5,7,11,16H,1-2H3,(H2,15,17).
What are the key properties of 2-(2-chloro-4-cyanoanilino)-3-methylbutanamide?
2-(2-chloro-4-cyanoanilino)-3-methylbutanamide has a molecular weight of 251.72 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-cyanoanilino)-3-methylbutanamide is sourced from PubChem (CID 106345598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).