3-(2-cyano-6-methylanilino)-3-methylbutanamide

C13H17N3O — CID 106096700

IUPAC3-(2-cyano-6-methylanilino)-3-methylbutanamide
SMILESCc1cccc(C#N)c1NC(C)(C)CC(N)=O
InChIInChI=1S/C13H17N3O/c1-9-5-4-6-10(8-14)12(9)16-13(2,3)7-11(15)17/h4-6,16H,7H2,1-3H3,(H2,15,17)
InChIKeyLZVAKDFGWGRVOX-UHFFFAOYSA-N
MW231.30 g/mol
LogP1.93
Rot. Bonds4

About 3-(2-cyano-6-methylanilino)-3-methylbutanamide

3-(2-cyano-6-methylanilino)-3-methylbutanamide (PubChem CID 106096700) has the molecular formula C13H17N3O and a molecular weight of 231.30 g/mol. Its IUPAC name is 3-(2-cyano-6-methylanilino)-3-methylbutanamide.

Molecular Properties

Compound Name3-(2-cyano-6-methylanilino)-3-methylbutanamide
PubChem CID106096700
Molecular FormulaC13H17N3O
Molecular Weight231.30 g/mol
Exact Mass231.14
IUPAC Name3-(2-cyano-6-methylanilino)-3-methylbutanamide
SMILESCc1cccc(C#N)c1NC(C)(C)CC(N)=O
InChIInChI=1S/C13H17N3O/c1-9-5-4-6-10(8-14)12(9)16-13(2,3)7-11(15)17/h4-6,16H,7H2,1-3H3,(H2,15,17)
InChIKeyLZVAKDFGWGRVOX-UHFFFAOYSA-N
XLogP1.93
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2-cyano-6-methylanilino)-3-methylbutanamide?
The IUPAC name of 3-(2-cyano-6-methylanilino)-3-methylbutanamide (CID 106096700) is 3-(2-cyano-6-methylanilino)-3-methylbutanamide.
What is the SMILES notation for 3-(2-cyano-6-methylanilino)-3-methylbutanamide?
The canonical SMILES for 3-(2-cyano-6-methylanilino)-3-methylbutanamide is Cc1cccc(C#N)c1NC(C)(C)CC(N)=O.
What is the InChIKey of 3-(2-cyano-6-methylanilino)-3-methylbutanamide?
The InChIKey is LZVAKDFGWGRVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O/c1-9-5-4-6-10(8-14)12(9)16-13(2,3)7-11(15)17/h4-6,16H,7H2,1-3H3,(H2,15,17).
What are the key properties of 3-(2-cyano-6-methylanilino)-3-methylbutanamide?
3-(2-cyano-6-methylanilino)-3-methylbutanamide has a molecular weight of 231.30 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyano-6-methylanilino)-3-methylbutanamide is sourced from PubChem (CID 106096700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).