2-[2-(hydroxymethyl)azepan-1-yl]-4-methylpyridine-3-carbonitrile

C14H19N3O — CID 116634711

IUPAC2-[2-(hydroxymethyl)azepan-1-yl]-4-methylpyridine-3-carbonitrile
SMILESCc1ccnc(N2CCCCCC2CO)c1C#N
InChIInChI=1S/C14H19N3O/c1-11-6-7-16-14(13(11)9-15)17-8-4-2-3-5-12(17)10-18/h6-7,12,18H,2-5,8,10H2,1H3
InChIKeyJYAIGCCUIGXRMI-UHFFFAOYSA-N
MW245.33 g/mol
LogP2.00
Rot. Bonds2

About 2-[2-(hydroxymethyl)azepan-1-yl]-4-methylpyridine-3-carbonitrile

2-[2-(hydroxymethyl)azepan-1-yl]-4-methylpyridine-3-carbonitrile (PubChem CID 116634711) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 2-[2-(hydroxymethyl)azepan-1-yl]-4-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(hydroxymethyl)azepan-1-yl]-4-methylpyridine-3-carbonitrile
PubChem CID116634711
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name2-[2-(hydroxymethyl)azepan-1-yl]-4-methylpyridine-3-carbonitrile
SMILESCc1ccnc(N2CCCCCC2CO)c1C#N
InChIInChI=1S/C14H19N3O/c1-11-6-7-16-14(13(11)9-15)17-8-4-2-3-5-12(17)10-18/h6-7,12,18H,2-5,8,10H2,1H3
InChIKeyJYAIGCCUIGXRMI-UHFFFAOYSA-N
XLogP2.00
TPSA60.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(aminomethyl)pyrrolidin-1-yl]-4-methylpyridine-3-carbonitrile
CID 115313360
3-amino-2-[2-(hydroxymethyl)piperidin-1-yl]pyridine-4-carbonitrile
CID 82817295
[1-(3-bromo-4-methyl-2-pyridinyl)pyrrolidin-2-yl]methanol
CID 106876337
2-[(2S)-2-(hydroxymethyl)piperidin-1-yl]pyridin-3-ol
CID 97169524
2-[(2R)-2-[(3R,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-4-methylpyridine-3-carbonitrile
CID 129447499
[1-(3-amino-2-pyridinyl)piperidin-2-yl]methanol
CID 61406906
[1-[3-(aminomethyl)-2-pyridinyl]piperidin-2-yl]methanol
CID 61407036
3-[2-(hydroxymethyl)azepan-1-yl]pyridine-4-carbonitrile
CID 116634705
2-[1-(3-methylpyrazin-2-yl)piperidin-2-yl]ethanol
CID 83064794
[(2R)-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-2-yl]methanol
CID 86329335
3-[2-(2-hydroxyethyl)piperidin-1-yl]pyrazine-2-carbonitrile
CID 62685715
2-(2-ethylpyrrolidin-1-yl)-4,6-dimethylpyridine-3-carbonitrile
CID 61175735

Frequently Asked Questions

What is the IUPAC name of 2-[2-(hydroxymethyl)azepan-1-yl]-4-methylpyridine-3-carbonitrile?
The IUPAC name of 2-[2-(hydroxymethyl)azepan-1-yl]-4-methylpyridine-3-carbonitrile (CID 116634711) is 2-[2-(hydroxymethyl)azepan-1-yl]-4-methylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(hydroxymethyl)azepan-1-yl]-4-methylpyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(hydroxymethyl)azepan-1-yl]-4-methylpyridine-3-carbonitrile is Cc1ccnc(N2CCCCCC2CO)c1C#N.
What is the InChIKey of 2-[2-(hydroxymethyl)azepan-1-yl]-4-methylpyridine-3-carbonitrile?
The InChIKey is JYAIGCCUIGXRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-11-6-7-16-14(13(11)9-15)17-8-4-2-3-5-12(17)10-18/h6-7,12,18H,2-5,8,10H2,1H3.
What are the key properties of 2-[2-(hydroxymethyl)azepan-1-yl]-4-methylpyridine-3-carbonitrile?
2-[2-(hydroxymethyl)azepan-1-yl]-4-methylpyridine-3-carbonitrile has a molecular weight of 245.33 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(hydroxymethyl)azepan-1-yl]-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 116634711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).