2-(N-butan-2-yl-4-cyano-2-methylanilino)acetic acid

C14H18N2O2 — CID 54934226

IUPAC2-(N-butan-2-yl-4-cyano-2-methylanilino)acetic acid
SMILESCCC(C)N(CC(=O)O)c1ccc(C#N)cc1C
InChIInChI=1S/C14H18N2O2/c1-4-11(3)16(9-14(17)18)13-6-5-12(8-15)7-10(13)2/h5-7,11H,4,9H2,1-3H3,(H,17,18)
InChIKeyXGMRMBZKFXCHIL-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.56
Rot. Bonds5

About 2-(N-butan-2-yl-4-cyano-2-methylanilino)acetic acid

2-(N-butan-2-yl-4-cyano-2-methylanilino)acetic acid (PubChem CID 54934226) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-(N-butan-2-yl-4-cyano-2-methylanilino)acetic acid.

Molecular Properties

Compound Name2-(N-butan-2-yl-4-cyano-2-methylanilino)acetic acid
PubChem CID54934226
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name2-(N-butan-2-yl-4-cyano-2-methylanilino)acetic acid
SMILESCCC(C)N(CC(=O)O)c1ccc(C#N)cc1C
InChIInChI=1S/C14H18N2O2/c1-4-11(3)16(9-14(17)18)13-6-5-12(8-15)7-10(13)2/h5-7,11H,4,9H2,1-3H3,(H,17,18)
InChIKeyXGMRMBZKFXCHIL-UHFFFAOYSA-N
XLogP2.56
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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-(4-cyano-2-methyl-N-propan-2-ylanilino)acetic acid
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2-(N-butan-2-yl-4-chloro-2-cyanoanilino)acetic acid
CID 62493291
3-methyl-4-[2-methylpropyl(propan-2-yl)amino]benzonitrile
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2-(N-butan-2-yl-2-cyano-6-methylanilino)acetic acid
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2-(N-butan-2-yl-2-cyano-5-methoxyanilino)acetic acid
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2-(3-bromo-N-butan-2-yl-2-cyanoanilino)acetic acid
CID 114880071
ethyl 2-(4-cyano-N-ethyl-2-methylanilino)acetate
CID 55031101
2-(4-cyano-2-methyl-N-propylanilino)-N,N-dimethylacetamide
CID 54990395
2-(4-cyano-2-methylphenyl)sulfanylacetic acid
CID 60930017
2-(N-butan-2-yl-4-carbamoyl-2-fluoroanilino)acetic acid
CID 54926073
4-amino-3-[butan-2-yl(ethyl)amino]benzonitrile
CID 104711503
2-(4-bromo-N-butan-2-yl-2-nitroanilino)acetic acid
CID 55024985

Frequently Asked Questions

What is the IUPAC name of 2-(N-butan-2-yl-4-cyano-2-methylanilino)acetic acid?
The IUPAC name of 2-(N-butan-2-yl-4-cyano-2-methylanilino)acetic acid (CID 54934226) is 2-(N-butan-2-yl-4-cyano-2-methylanilino)acetic acid.
What is the SMILES notation for 2-(N-butan-2-yl-4-cyano-2-methylanilino)acetic acid?
The canonical SMILES for 2-(N-butan-2-yl-4-cyano-2-methylanilino)acetic acid is CCC(C)N(CC(=O)O)c1ccc(C#N)cc1C.
What is the InChIKey of 2-(N-butan-2-yl-4-cyano-2-methylanilino)acetic acid?
The InChIKey is XGMRMBZKFXCHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-4-11(3)16(9-14(17)18)13-6-5-12(8-15)7-10(13)2/h5-7,11H,4,9H2,1-3H3,(H,17,18).
What are the key properties of 2-(N-butan-2-yl-4-cyano-2-methylanilino)acetic acid?
2-(N-butan-2-yl-4-cyano-2-methylanilino)acetic acid has a molecular weight of 246.31 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-butan-2-yl-4-cyano-2-methylanilino)acetic acid is sourced from PubChem (CID 54934226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).