6-(4-butoxyphenyl)-2-methylpyridine-3-carbonitrile

C17H18N2O — CID 82453226

IUPAC6-(4-butoxyphenyl)-2-methylpyridine-3-carbonitrile
SMILESCCCCOc1ccc(-c2ccc(C#N)c(C)n2)cc1
InChIInChI=1S/C17H18N2O/c1-3-4-11-20-16-8-5-14(6-9-16)17-10-7-15(12-18)13(2)19-17/h5-10H,3-4,11H2,1-2H3
InChIKeyHMVIUBQFIIUYKR-UHFFFAOYSA-N
MW266.34 g/mol
LogP4.11
Rot. Bonds5

About 6-(4-butoxyphenyl)-2-methylpyridine-3-carbonitrile

6-(4-butoxyphenyl)-2-methylpyridine-3-carbonitrile (PubChem CID 82453226) has the molecular formula C17H18N2O and a molecular weight of 266.34 g/mol. Its IUPAC name is 6-(4-butoxyphenyl)-2-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(4-butoxyphenyl)-2-methylpyridine-3-carbonitrile
PubChem CID82453226
Molecular FormulaC17H18N2O
Molecular Weight266.34 g/mol
Exact Mass266.14
IUPAC Name6-(4-butoxyphenyl)-2-methylpyridine-3-carbonitrile
SMILESCCCCOc1ccc(-c2ccc(C#N)c(C)n2)cc1
InChIInChI=1S/C17H18N2O/c1-3-4-11-20-16-8-5-14(6-9-16)17-10-7-15(12-18)13(2)19-17/h5-10H,3-4,11H2,1-2H3
InChIKeyHMVIUBQFIIUYKR-UHFFFAOYSA-N
XLogP4.11
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(4-ethylphenyl)-2-methylpyridine-3-carbonitrile
CID 82452489
2-hydrazinyl-6-(4-propoxyphenyl)pyridine-3-carbonitrile
CID 62252110
6-(4-hexoxyphenyl)pyridine-3-carbonitrile
CID 3129237
3,6-bis(4-decoxyphenyl)pyridazine
CID 101171713
6-[4-[2-(4-pentoxyphenyl)ethyl]phenyl]pyridine-3-carbonitrile
CID 19841809
6-[4-(4-butoxyphenyl)phenoxy]hexanenitrile
CID 102269958
5-methyl-2-(4-pentoxyphenyl)pyridine
CID 96893655
2,3-difluoro-4-(4-hexoxyphenyl)benzonitrile
CID 14548499
4-(6-butoxynaphthalen-2-yl)benzonitrile
CID 13450021
4-[3-(4-butoxyphenyl)-1,2-oxazol-5-yl]benzonitrile
CID 71367381
2-fluoro-3-octoxy-6-(4-octoxyphenyl)pyridine
CID 19046959
2,5-bis(4-hexoxyphenyl)pyrazine
CID 86183417

Frequently Asked Questions

What is the IUPAC name of 6-(4-butoxyphenyl)-2-methylpyridine-3-carbonitrile?
The IUPAC name of 6-(4-butoxyphenyl)-2-methylpyridine-3-carbonitrile (CID 82453226) is 6-(4-butoxyphenyl)-2-methylpyridine-3-carbonitrile.
What is the SMILES notation for 6-(4-butoxyphenyl)-2-methylpyridine-3-carbonitrile?
The canonical SMILES for 6-(4-butoxyphenyl)-2-methylpyridine-3-carbonitrile is CCCCOc1ccc(-c2ccc(C#N)c(C)n2)cc1.
What is the InChIKey of 6-(4-butoxyphenyl)-2-methylpyridine-3-carbonitrile?
The InChIKey is HMVIUBQFIIUYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O/c1-3-4-11-20-16-8-5-14(6-9-16)17-10-7-15(12-18)13(2)19-17/h5-10H,3-4,11H2,1-2H3.
What are the key properties of 6-(4-butoxyphenyl)-2-methylpyridine-3-carbonitrile?
6-(4-butoxyphenyl)-2-methylpyridine-3-carbonitrile has a molecular weight of 266.34 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-butoxyphenyl)-2-methylpyridine-3-carbonitrile is sourced from PubChem (CID 82453226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).