3-(2-cyano-5-methylanilino)-2,2,3-trimethylbutanoic acid

C15H20N2O2 — CID 65266094

IUPAC3-(2-cyano-5-methylanilino)-2,2,3-trimethylbutanoic acid
SMILESCc1ccc(C#N)c(NC(C)(C)C(C)(C)C(=O)O)c1
InChIInChI=1S/C15H20N2O2/c1-10-6-7-11(9-16)12(8-10)17-15(4,5)14(2,3)13(18)19/h6-8,17H,1-5H3,(H,18,19)
InChIKeyNZLZKBJEIRXDMK-UHFFFAOYSA-N
MW260.34 g/mol
LogP3.17
Rot. Bonds4

About 3-(2-cyano-5-methylanilino)-2,2,3-trimethylbutanoic acid

3-(2-cyano-5-methylanilino)-2,2,3-trimethylbutanoic acid (PubChem CID 65266094) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 3-(2-cyano-5-methylanilino)-2,2,3-trimethylbutanoic acid.

Molecular Properties

Compound Name3-(2-cyano-5-methylanilino)-2,2,3-trimethylbutanoic acid
PubChem CID65266094
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name3-(2-cyano-5-methylanilino)-2,2,3-trimethylbutanoic acid
SMILESCc1ccc(C#N)c(NC(C)(C)C(C)(C)C(=O)O)c1
InChIInChI=1S/C15H20N2O2/c1-10-6-7-11(9-16)12(8-10)17-15(4,5)14(2,3)13(18)19/h6-8,17H,1-5H3,(H,18,19)
InChIKeyNZLZKBJEIRXDMK-UHFFFAOYSA-N
XLogP3.17
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-cyanopyridazin-3-yl)amino]-2,2,3-trimethylbutanoic acid
CID 80508494
2-(2,2-dimethylbutylamino)-4-methylbenzonitrile
CID 103461763
2-cyano-5-methylbenzoic acid
CID 66570727
4-(2-cyano-5-methylanilino)-3-methoxybutanoic acid
CID 103153828
4-methyl-2-(prop-2-ynylamino)benzonitrile
CID 62307299
N-(2-cyano-5-methylphenyl)methanesulfonamide
CID 67099534
4-(2-cyano-4-methylanilino)-4-methylpentanoic acid
CID 114016718
3-[(2-cyano-5-fluorophenyl)methylamino]-2,2,3-trimethylbutanoic acid
CID 65265482
2-[1-(2-cyano-5-methylanilino)cyclopentyl]acetic acid
CID 64701166
3-[(2-cyano-4-pyridinyl)amino]-2,2,3-trimethylbutanoic acid
CID 65265896
methyl 2-(2-cyano-5-methylanilino)-2-phenylacetate
CID 62309140
N-(2-cyano-5-methylphenyl)-2-(trifluoromethyl)benzenesulfonamide
CID 125467584

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyano-5-methylanilino)-2,2,3-trimethylbutanoic acid?
The IUPAC name of 3-(2-cyano-5-methylanilino)-2,2,3-trimethylbutanoic acid (CID 65266094) is 3-(2-cyano-5-methylanilino)-2,2,3-trimethylbutanoic acid.
What is the SMILES notation for 3-(2-cyano-5-methylanilino)-2,2,3-trimethylbutanoic acid?
The canonical SMILES for 3-(2-cyano-5-methylanilino)-2,2,3-trimethylbutanoic acid is Cc1ccc(C#N)c(NC(C)(C)C(C)(C)C(=O)O)c1.
What is the InChIKey of 3-(2-cyano-5-methylanilino)-2,2,3-trimethylbutanoic acid?
The InChIKey is NZLZKBJEIRXDMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-10-6-7-11(9-16)12(8-10)17-15(4,5)14(2,3)13(18)19/h6-8,17H,1-5H3,(H,18,19).
What are the key properties of 3-(2-cyano-5-methylanilino)-2,2,3-trimethylbutanoic acid?
3-(2-cyano-5-methylanilino)-2,2,3-trimethylbutanoic acid has a molecular weight of 260.34 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyano-5-methylanilino)-2,2,3-trimethylbutanoic acid is sourced from PubChem (CID 65266094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).