6-(2-cyano-4-methylanilino)-4-methylhexanoic acid

C15H20N2O2 — CID 114016724

IUPAC6-(2-cyano-4-methylanilino)-4-methylhexanoic acid
SMILESCc1ccc(NCCC(C)CCC(=O)O)c(C#N)c1
InChIInChI=1S/C15H20N2O2/c1-11(4-6-15(18)19)7-8-17-14-5-3-12(2)9-13(14)10-16/h3,5,9,11,17H,4,6-8H2,1-2H3,(H,18,19)
InChIKeyHCOBSYQJYRICBQ-UHFFFAOYSA-N
MW260.34 g/mol
LogP3.17
Rot. Bonds7

About 6-(2-cyano-4-methylanilino)-4-methylhexanoic acid

6-(2-cyano-4-methylanilino)-4-methylhexanoic acid (PubChem CID 114016724) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 6-(2-cyano-4-methylanilino)-4-methylhexanoic acid.

Molecular Properties

Compound Name6-(2-cyano-4-methylanilino)-4-methylhexanoic acid
PubChem CID114016724
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name6-(2-cyano-4-methylanilino)-4-methylhexanoic acid
SMILESCc1ccc(NCCC(C)CCC(=O)O)c(C#N)c1
InChIInChI=1S/C15H20N2O2/c1-11(4-6-15(18)19)7-8-17-14-5-3-12(2)9-13(14)10-16/h3,5,9,11,17H,4,6-8H2,1-2H3,(H,18,19)
InChIKeyHCOBSYQJYRICBQ-UHFFFAOYSA-N
XLogP3.17
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
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

5-methyl-2-(5-methylhexylamino)benzonitrile
CID 107927694
4-(2-cyano-4-methylanilino)-4-methylpentanoic acid
CID 114016718
2-[2-(2-hydroxypropylamino)ethylamino]-5-methylbenzonitrile
CID 107931684
2-(2-hydroxypropylamino)-5-methylbenzonitrile
CID 107931244
2-(3-hydroxypropylamino)-5-methylbenzonitrile
CID 107927398
4-(4-bromo-2-cyanoanilino)-2-methylbutanoic acid
CID 114890222
4-(4-chloro-2-cyanoanilino)-2-methylbutanoic acid
CID 80539560
N-[2-(2-cyano-4-methylanilino)ethyl]methanesulfonamide
CID 107927060
4-(4-bromo-2-cyanoanilino)butanoic acid
CID 82708343
3-[2-cyano-4-(trifluoromethyl)anilino]propanoic acid
CID 43331025
6-[(5-cyano-3-nitro-2-pyridinyl)amino]-4-methylhexanoic acid
CID 103469962
4-[2-(2-bromo-4-cyanoanilino)ethyl]-5-methylhexanoic acid
CID 82785130

Frequently Asked Questions

What is the IUPAC name of 6-(2-cyano-4-methylanilino)-4-methylhexanoic acid?
The IUPAC name of 6-(2-cyano-4-methylanilino)-4-methylhexanoic acid (CID 114016724) is 6-(2-cyano-4-methylanilino)-4-methylhexanoic acid.
What is the SMILES notation for 6-(2-cyano-4-methylanilino)-4-methylhexanoic acid?
The canonical SMILES for 6-(2-cyano-4-methylanilino)-4-methylhexanoic acid is Cc1ccc(NCCC(C)CCC(=O)O)c(C#N)c1.
What is the InChIKey of 6-(2-cyano-4-methylanilino)-4-methylhexanoic acid?
The InChIKey is HCOBSYQJYRICBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2/c1-11(4-6-15(18)19)7-8-17-14-5-3-12(2)9-13(14)10-16/h3,5,9,11,17H,4,6-8H2,1-2H3,(H,18,19).
What are the key properties of 6-(2-cyano-4-methylanilino)-4-methylhexanoic acid?
6-(2-cyano-4-methylanilino)-4-methylhexanoic acid has a molecular weight of 260.34 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-cyano-4-methylanilino)-4-methylhexanoic acid is sourced from PubChem (CID 114016724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).