[1-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]azepan-2-yl]methanol

C13H19ClN2O2 — CID 116637093

IUPAC[1-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]azepan-2-yl]methanol
SMILESOCc1cnc(N2CCCCCC2CO)c(Cl)c1
InChIInChI=1S/C13H19ClN2O2/c14-12-6-10(8-17)7-15-13(12)16-5-3-1-2-4-11(16)9-18/h6-7,11,17-18H,1-5,8-9H2
InChIKeyXYVNGAAQGBUGMP-UHFFFAOYSA-N
MW270.76 g/mol
LogP1.97
Rot. Bonds3

About [1-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]azepan-2-yl]methanol

[1-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]azepan-2-yl]methanol (PubChem CID 116637093) has the molecular formula C13H19ClN2O2 and a molecular weight of 270.76 g/mol. Its IUPAC name is [1-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]azepan-2-yl]methanol
PubChem CID116637093
Molecular FormulaC13H19ClN2O2
Molecular Weight270.76 g/mol
Exact Mass270.11
IUPAC Name[1-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]azepan-2-yl]methanol
SMILESOCc1cnc(N2CCCCCC2CO)c(Cl)c1
InChIInChI=1S/C13H19ClN2O2/c14-12-6-10(8-17)7-15-13(12)16-5-3-1-2-4-11(16)9-18/h6-7,11,17-18H,1-5,8-9H2
InChIKeyXYVNGAAQGBUGMP-UHFFFAOYSA-N
XLogP1.97
TPSA56.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.76
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[5-chloro-6-(2-ethylazepan-1-yl)-3-pyridinyl]methanol
CID 104691283
2-(chloromethyl)-1-(3,5-dichloro-2-pyridinyl)azepane
CID 116638899
[1-(5-chloro-3-fluoro-2-pyridinyl)piperidin-2-yl]methanol
CID 79727255
[1-(3-bromo-5-chloro-2-pyridinyl)piperidin-2-yl]methanol
CID 114836463
[6-(2-ethylpyrrolidin-1-yl)-5-methyl-3-pyridinyl]methanol
CID 80631427
[5-chloro-6-(2-ethylpyrrolidin-1-yl)-3-pyridinyl]methanamine
CID 62299264
[1-(3,5-diamino-2-pyridinyl)piperidin-2-yl]methanol
CID 23064302
5-chloro-6-(2-ethylazepan-1-yl)pyridine-3-carboxylic acid
CID 104690120
[1-(5-chloro-3-fluoro-2-pyridinyl)pyrrolidin-2-yl]methanol
CID 79727661
[1-(3,5-dichloro-6-hydrazinyl-2-pyridinyl)piperidin-2-yl]methanol
CID 102761714
[1-[6-ethyl-4-(hydroxymethyl)-2-pyridinyl]azepan-2-yl]methanol
CID 116637083
[1-(2-chloro-4-pyridinyl)azepan-2-yl]methanol
CID 102824406

Frequently Asked Questions

What is the IUPAC name of [1-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]azepan-2-yl]methanol?
The IUPAC name of [1-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]azepan-2-yl]methanol (CID 116637093) is [1-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]azepan-2-yl]methanol.
What is the SMILES notation for [1-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]azepan-2-yl]methanol?
The canonical SMILES for [1-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]azepan-2-yl]methanol is OCc1cnc(N2CCCCCC2CO)c(Cl)c1.
What is the InChIKey of [1-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]azepan-2-yl]methanol?
The InChIKey is XYVNGAAQGBUGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O2/c14-12-6-10(8-17)7-15-13(12)16-5-3-1-2-4-11(16)9-18/h6-7,11,17-18H,1-5,8-9H2.
What are the key properties of [1-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]azepan-2-yl]methanol?
[1-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]azepan-2-yl]methanol has a molecular weight of 270.76 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]azepan-2-yl]methanol is sourced from PubChem (CID 116637093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).