2-(2-cyano-N-ethyl-4-methylanilino)-2-methylpropanoic acid

C14H18N2O2 — CID 107926645

IUPAC2-(2-cyano-N-ethyl-4-methylanilino)-2-methylpropanoic acid
SMILESCCN(c1ccc(C)cc1C#N)C(C)(C)C(=O)O
InChIInChI=1S/C14H18N2O2/c1-5-16(14(3,4)13(17)18)12-7-6-10(2)8-11(12)9-15/h6-8H,5H2,1-4H3,(H,17,18)
InChIKeyHUBZTALIKCTTER-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.56
Rot. Bonds4

About 2-(2-cyano-N-ethyl-4-methylanilino)-2-methylpropanoic acid

2-(2-cyano-N-ethyl-4-methylanilino)-2-methylpropanoic acid (PubChem CID 107926645) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-(2-cyano-N-ethyl-4-methylanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(2-cyano-N-ethyl-4-methylanilino)-2-methylpropanoic acid
PubChem CID107926645
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name2-(2-cyano-N-ethyl-4-methylanilino)-2-methylpropanoic acid
SMILESCCN(c1ccc(C)cc1C#N)C(C)(C)C(=O)O
InChIInChI=1S/C14H18N2O2/c1-5-16(14(3,4)13(17)18)12-7-6-10(2)8-11(12)9-15/h6-8H,5H2,1-4H3,(H,17,18)
InChIKeyHUBZTALIKCTTER-UHFFFAOYSA-N
XLogP2.56
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(N-ethyl-4-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 55123500
2-(5-chloro-2-cyano-N-ethylanilino)-2-methylpropanoic acid
CID 63083105
2-[(3-cyano-6-methyl-2-pyridinyl)-ethylamino]-2-methylpropanoic acid
CID 62819268
2-[4-cyano-N-ethyl-3-(trifluoromethyl)anilino]-2-methylpropanoic acid
CID 62819452
2-[(4-cyano-3-nitro-2-pyridinyl)-ethylamino]-2-methylpropanoic acid
CID 82813527
2-(2-cyano-N,4-dimethylanilino)acetamide
CID 107927039
2-(dipropylamino)-5-methylbenzonitrile
CID 107926828
2-(4-chloro-N-ethyl-2-nitroanilino)-2-methylpropanoic acid
CID 62819612
2-(5-carbamoyl-N-ethyl-2-nitroanilino)-2-methylpropanoic acid
CID 82991420
ethyl 2-(2-cyano-N-cyclopropyl-4-methylanilino)acetate
CID 107927296
2-methyl-2-(N,2,4-trimethylanilino)propanoic acid
CID 114988793
5-methyl-2-propanoylbenzonitrile
CID 131190087

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyano-N-ethyl-4-methylanilino)-2-methylpropanoic acid?
The IUPAC name of 2-(2-cyano-N-ethyl-4-methylanilino)-2-methylpropanoic acid (CID 107926645) is 2-(2-cyano-N-ethyl-4-methylanilino)-2-methylpropanoic acid.
What is the SMILES notation for 2-(2-cyano-N-ethyl-4-methylanilino)-2-methylpropanoic acid?
The canonical SMILES for 2-(2-cyano-N-ethyl-4-methylanilino)-2-methylpropanoic acid is CCN(c1ccc(C)cc1C#N)C(C)(C)C(=O)O.
What is the InChIKey of 2-(2-cyano-N-ethyl-4-methylanilino)-2-methylpropanoic acid?
The InChIKey is HUBZTALIKCTTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-5-16(14(3,4)13(17)18)12-7-6-10(2)8-11(12)9-15/h6-8H,5H2,1-4H3,(H,17,18).
What are the key properties of 2-(2-cyano-N-ethyl-4-methylanilino)-2-methylpropanoic acid?
2-(2-cyano-N-ethyl-4-methylanilino)-2-methylpropanoic acid has a molecular weight of 246.31 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyano-N-ethyl-4-methylanilino)-2-methylpropanoic acid is sourced from PubChem (CID 107926645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).