6-[[3-(1-hydroxyhexyl)phenoxy]methyl]pyridine-2-carbonitrile

C19H22N2O2 — CID 21280543

IUPAC6-[[3-(1-hydroxyhexyl)phenoxy]methyl]pyridine-2-carbonitrile
SMILESCCCCCC(O)c1cccc(OCc2cccc(C#N)n2)c1
InChIInChI=1S/C19H22N2O2/c1-2-3-4-11-19(22)15-7-5-10-18(12-15)23-14-17-9-6-8-16(13-20)21-17/h5-10,12,19,22H,2-4,11,14H2,1H3
InChIKeyVGAYIFVRKGMCQY-UHFFFAOYSA-N
MW310.40 g/mol
LogP4.15
Rot. Bonds8

About 6-[[3-(1-hydroxyhexyl)phenoxy]methyl]pyridine-2-carbonitrile

6-[[3-(1-hydroxyhexyl)phenoxy]methyl]pyridine-2-carbonitrile (PubChem CID 21280543) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 6-[[3-(1-hydroxyhexyl)phenoxy]methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[[3-(1-hydroxyhexyl)phenoxy]methyl]pyridine-2-carbonitrile
PubChem CID21280543
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name6-[[3-(1-hydroxyhexyl)phenoxy]methyl]pyridine-2-carbonitrile
SMILESCCCCCC(O)c1cccc(OCc2cccc(C#N)n2)c1
InChIInChI=1S/C19H22N2O2/c1-2-3-4-11-19(22)15-7-5-10-18(12-15)23-14-17-9-6-8-16(13-20)21-17/h5-10,12,19,22H,2-4,11,14H2,1H3
InChIKeyVGAYIFVRKGMCQY-UHFFFAOYSA-N
XLogP4.15
TPSA66.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[3-(1-hydroxyhexyl)phenoxy]methyl]pyridine-2-carbonitrile?
The IUPAC name of 6-[[3-(1-hydroxyhexyl)phenoxy]methyl]pyridine-2-carbonitrile (CID 21280543) is 6-[[3-(1-hydroxyhexyl)phenoxy]methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[[3-(1-hydroxyhexyl)phenoxy]methyl]pyridine-2-carbonitrile?
The canonical SMILES for 6-[[3-(1-hydroxyhexyl)phenoxy]methyl]pyridine-2-carbonitrile is CCCCCC(O)c1cccc(OCc2cccc(C#N)n2)c1.
What is the InChIKey of 6-[[3-(1-hydroxyhexyl)phenoxy]methyl]pyridine-2-carbonitrile?
The InChIKey is VGAYIFVRKGMCQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-2-3-4-11-19(22)15-7-5-10-18(12-15)23-14-17-9-6-8-16(13-20)21-17/h5-10,12,19,22H,2-4,11,14H2,1H3.
What are the key properties of 6-[[3-(1-hydroxyhexyl)phenoxy]methyl]pyridine-2-carbonitrile?
6-[[3-(1-hydroxyhexyl)phenoxy]methyl]pyridine-2-carbonitrile has a molecular weight of 310.40 g/mol, XLogP of 4.15, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-(1-hydroxyhexyl)phenoxy]methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 21280543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).