2-(2-hydroxy-6-methylanilino)-6-methoxyhexanenitrile

C14H20N2O2 — CID 20719095

IUPAC2-(2-hydroxy-6-methylanilino)-6-methoxyhexanenitrile
SMILESCOCCCCC(C#N)Nc1c(C)cccc1O
InChIInChI=1S/C14H20N2O2/c1-11-6-5-8-13(17)14(11)16-12(10-15)7-3-4-9-18-2/h5-6,8,12,16-17H,3-4,7,9H2,1-2H3
InChIKeyUSMVXKOFFRZTIZ-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.82
Rot. Bonds7

About 2-(2-hydroxy-6-methylanilino)-6-methoxyhexanenitrile

2-(2-hydroxy-6-methylanilino)-6-methoxyhexanenitrile (PubChem CID 20719095) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-(2-hydroxy-6-methylanilino)-6-methoxyhexanenitrile.

Molecular Properties

Compound Name2-(2-hydroxy-6-methylanilino)-6-methoxyhexanenitrile
PubChem CID20719095
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name2-(2-hydroxy-6-methylanilino)-6-methoxyhexanenitrile
SMILESCOCCCCC(C#N)Nc1c(C)cccc1O
InChIInChI=1S/C14H20N2O2/c1-11-6-5-8-13(17)14(11)16-12(10-15)7-3-4-9-18-2/h5-6,8,12,16-17H,3-4,7,9H2,1-2H3
InChIKeyUSMVXKOFFRZTIZ-UHFFFAOYSA-N
XLogP2.82
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-6-methylanilino)-6-methoxyhexanenitrile?
The IUPAC name of 2-(2-hydroxy-6-methylanilino)-6-methoxyhexanenitrile (CID 20719095) is 2-(2-hydroxy-6-methylanilino)-6-methoxyhexanenitrile.
What is the SMILES notation for 2-(2-hydroxy-6-methylanilino)-6-methoxyhexanenitrile?
The canonical SMILES for 2-(2-hydroxy-6-methylanilino)-6-methoxyhexanenitrile is COCCCCC(C#N)Nc1c(C)cccc1O.
What is the InChIKey of 2-(2-hydroxy-6-methylanilino)-6-methoxyhexanenitrile?
The InChIKey is USMVXKOFFRZTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-11-6-5-8-13(17)14(11)16-12(10-15)7-3-4-9-18-2/h5-6,8,12,16-17H,3-4,7,9H2,1-2H3.
What are the key properties of 2-(2-hydroxy-6-methylanilino)-6-methoxyhexanenitrile?
2-(2-hydroxy-6-methylanilino)-6-methoxyhexanenitrile has a molecular weight of 248.33 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-6-methylanilino)-6-methoxyhexanenitrile is sourced from PubChem (CID 20719095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).