4-(2-cyano-4-methylanilino)-4-methylpentanoic acid

C14H18N2O2 — CID 114016718

IUPAC4-(2-cyano-4-methylanilino)-4-methylpentanoic acid
SMILESCc1ccc(NC(C)(C)CCC(=O)O)c(C#N)c1
InChIInChI=1S/C14H18N2O2/c1-10-4-5-12(11(8-10)9-15)16-14(2,3)7-6-13(17)18/h4-5,8,16H,6-7H2,1-3H3,(H,17,18)
InChIKeyHBQKQZLKHFMMPS-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.92
Rot. Bonds5

About 4-(2-cyano-4-methylanilino)-4-methylpentanoic acid

4-(2-cyano-4-methylanilino)-4-methylpentanoic acid (PubChem CID 114016718) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 4-(2-cyano-4-methylanilino)-4-methylpentanoic acid.

Molecular Properties

Compound Name4-(2-cyano-4-methylanilino)-4-methylpentanoic acid
PubChem CID114016718
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name4-(2-cyano-4-methylanilino)-4-methylpentanoic acid
SMILESCc1ccc(NC(C)(C)CCC(=O)O)c(C#N)c1
InChIInChI=1S/C14H18N2O2/c1-10-4-5-12(11(8-10)9-15)16-14(2,3)7-6-13(17)18/h4-5,8,16H,6-7H2,1-3H3,(H,17,18)
InChIKeyHBQKQZLKHFMMPS-UHFFFAOYSA-N
XLogP2.92
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-cyano-2-fluoroanilino)-4-methylpentanoic acid
CID 62042864
6-(2-cyano-4-methylanilino)-4-methylhexanoic acid
CID 114016724
4-(2-bromo-4-nitroanilino)-4-methylpentanoic acid
CID 62043080
4-[(4-cyano-3-nitro-2-pyridinyl)amino]-4-methylpentanoic acid
CID 82812903
3-(2-cyano-4-methylanilino)benzoic acid
CID 107926588
4-[(3-cyanoquinolin-4-yl)amino]-4-methylpentanoic acid
CID 62042866
2-(3-hydroxypropylamino)-5-methylbenzonitrile
CID 107927398
2-(2-hydroxypropylamino)-5-methylbenzonitrile
CID 107931244
4-[(2,5-dimethylbenzoyl)amino]-4-methylpentanoic acid
CID 62044588
3-(2-cyano-5-methylanilino)-2,2,3-trimethylbutanoic acid
CID 65266094
4-(2-carbamoyl-4-fluoroanilino)-4-methylpentanoic acid
CID 63674099
3-(4-chloro-2-cyanoanilino)-3-methylbutanamide
CID 106096695

Frequently Asked Questions

What is the IUPAC name of 4-(2-cyano-4-methylanilino)-4-methylpentanoic acid?
The IUPAC name of 4-(2-cyano-4-methylanilino)-4-methylpentanoic acid (CID 114016718) is 4-(2-cyano-4-methylanilino)-4-methylpentanoic acid.
What is the SMILES notation for 4-(2-cyano-4-methylanilino)-4-methylpentanoic acid?
The canonical SMILES for 4-(2-cyano-4-methylanilino)-4-methylpentanoic acid is Cc1ccc(NC(C)(C)CCC(=O)O)c(C#N)c1.
What is the InChIKey of 4-(2-cyano-4-methylanilino)-4-methylpentanoic acid?
The InChIKey is HBQKQZLKHFMMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-10-4-5-12(11(8-10)9-15)16-14(2,3)7-6-13(17)18/h4-5,8,16H,6-7H2,1-3H3,(H,17,18).
What are the key properties of 4-(2-cyano-4-methylanilino)-4-methylpentanoic acid?
4-(2-cyano-4-methylanilino)-4-methylpentanoic acid has a molecular weight of 246.31 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-cyano-4-methylanilino)-4-methylpentanoic acid is sourced from PubChem (CID 114016718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).