2-(4-cyano-2-methyl-N-propan-2-ylanilino)acetic acid

C13H16N2O2 — CID 54937911

IUPAC2-(4-cyano-2-methyl-N-propan-2-ylanilino)acetic acid
SMILESCc1cc(C#N)ccc1N(CC(=O)O)C(C)C
InChIInChI=1S/C13H16N2O2/c1-9(2)15(8-13(16)17)12-5-4-11(7-14)6-10(12)3/h4-6,9H,8H2,1-3H3,(H,16,17)
InChIKeyPGWZYQAHJDJFCO-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.17
Rot. Bonds4

About 2-(4-cyano-2-methyl-N-propan-2-ylanilino)acetic acid

2-(4-cyano-2-methyl-N-propan-2-ylanilino)acetic acid (PubChem CID 54937911) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-(4-cyano-2-methyl-N-propan-2-ylanilino)acetic acid.

Molecular Properties

Compound Name2-(4-cyano-2-methyl-N-propan-2-ylanilino)acetic acid
PubChem CID54937911
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name2-(4-cyano-2-methyl-N-propan-2-ylanilino)acetic acid
SMILESCc1cc(C#N)ccc1N(CC(=O)O)C(C)C
InChIInChI=1S/C13H16N2O2/c1-9(2)15(8-13(16)17)12-5-4-11(7-14)6-10(12)3/h4-6,9H,8H2,1-3H3,(H,16,17)
InChIKeyPGWZYQAHJDJFCO-UHFFFAOYSA-N
XLogP2.17
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(N-butan-2-yl-4-cyano-2-methylanilino)acetic acid
CID 54934226
3-methyl-4-[2-methylpropyl(propan-2-yl)amino]benzonitrile
CID 55000681
methyl 2-(2-chloro-4-cyano-N-propan-2-ylanilino)acetate
CID 63092627
2-(4-cyano-2-methylphenyl)sulfanylacetic acid
CID 60930017
ethyl 2-(4-cyano-N-ethyl-2-methylanilino)acetate
CID 55031101
2-(4-cyano-N-methyl-2-nitroanilino)acetic acid
CID 43517319
3-(5-cyano-2-nitro-N-propan-2-ylanilino)propanoic acid
CID 104712830
2-(4-cyano-2-methyl-N-propylanilino)-N,N-dimethylacetamide
CID 54990395
2-[carboxymethyl-[1-(4-cyanophenyl)ethyl]amino]acetic acid
CID 65065694
3-bromo-4-[ethyl(propan-2-yl)amino]benzonitrile
CID 82797725
2-[(5-cyano-2-fluorophenyl)methyl-methylamino]acetic acid
CID 43442256
3-fluoro-4-[2-hydroxyethyl(propan-2-yl)amino]benzonitrile
CID 61146675

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyano-2-methyl-N-propan-2-ylanilino)acetic acid?
The IUPAC name of 2-(4-cyano-2-methyl-N-propan-2-ylanilino)acetic acid (CID 54937911) is 2-(4-cyano-2-methyl-N-propan-2-ylanilino)acetic acid.
What is the SMILES notation for 2-(4-cyano-2-methyl-N-propan-2-ylanilino)acetic acid?
The canonical SMILES for 2-(4-cyano-2-methyl-N-propan-2-ylanilino)acetic acid is Cc1cc(C#N)ccc1N(CC(=O)O)C(C)C.
What is the InChIKey of 2-(4-cyano-2-methyl-N-propan-2-ylanilino)acetic acid?
The InChIKey is PGWZYQAHJDJFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-9(2)15(8-13(16)17)12-5-4-11(7-14)6-10(12)3/h4-6,9H,8H2,1-3H3,(H,16,17).
What are the key properties of 2-(4-cyano-2-methyl-N-propan-2-ylanilino)acetic acid?
2-(4-cyano-2-methyl-N-propan-2-ylanilino)acetic acid has a molecular weight of 232.28 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyano-2-methyl-N-propan-2-ylanilino)acetic acid is sourced from PubChem (CID 54937911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).