6-(4-cyano-3-methylanilino)-4,4-dimethylhexanoic acid

C16H22N2O2 — CID 81274513

IUPAC6-(4-cyano-3-methylanilino)-4,4-dimethylhexanoic acid
SMILESCc1cc(NCCC(C)(C)CCC(=O)O)ccc1C#N
InChIInChI=1S/C16H22N2O2/c1-12-10-14(5-4-13(12)11-17)18-9-8-16(2,3)7-6-15(19)20/h4-5,10,18H,6-9H2,1-3H3,(H,19,20)
InChIKeyIENZPTCPKLZMKH-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.56
Rot. Bonds7

About 6-(4-cyano-3-methylanilino)-4,4-dimethylhexanoic acid

6-(4-cyano-3-methylanilino)-4,4-dimethylhexanoic acid (PubChem CID 81274513) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 6-(4-cyano-3-methylanilino)-4,4-dimethylhexanoic acid.

Molecular Properties

Compound Name6-(4-cyano-3-methylanilino)-4,4-dimethylhexanoic acid
PubChem CID81274513
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name6-(4-cyano-3-methylanilino)-4,4-dimethylhexanoic acid
SMILESCc1cc(NCCC(C)(C)CCC(=O)O)ccc1C#N
InChIInChI=1S/C16H22N2O2/c1-12-10-14(5-4-13(12)11-17)18-9-8-16(2,3)7-6-15(19)20/h4-5,10,18H,6-9H2,1-3H3,(H,19,20)
InChIKeyIENZPTCPKLZMKH-UHFFFAOYSA-N
XLogP3.56
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(4-cyano-3-methylanilino)-4,4-dimethylhexanoic acid?
The IUPAC name of 6-(4-cyano-3-methylanilino)-4,4-dimethylhexanoic acid (CID 81274513) is 6-(4-cyano-3-methylanilino)-4,4-dimethylhexanoic acid.
What is the SMILES notation for 6-(4-cyano-3-methylanilino)-4,4-dimethylhexanoic acid?
The canonical SMILES for 6-(4-cyano-3-methylanilino)-4,4-dimethylhexanoic acid is Cc1cc(NCCC(C)(C)CCC(=O)O)ccc1C#N.
What is the InChIKey of 6-(4-cyano-3-methylanilino)-4,4-dimethylhexanoic acid?
The InChIKey is IENZPTCPKLZMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-12-10-14(5-4-13(12)11-17)18-9-8-16(2,3)7-6-15(19)20/h4-5,10,18H,6-9H2,1-3H3,(H,19,20).
What are the key properties of 6-(4-cyano-3-methylanilino)-4,4-dimethylhexanoic acid?
6-(4-cyano-3-methylanilino)-4,4-dimethylhexanoic acid has a molecular weight of 274.36 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-cyano-3-methylanilino)-4,4-dimethylhexanoic acid is sourced from PubChem (CID 81274513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).