[1-(pyridin-4-ylmethyl)azepan-2-yl]methanol

C13H20N2O — CID 116637584

IUPAC[1-(pyridin-4-ylmethyl)azepan-2-yl]methanol
SMILESOCC1CCCCCN1Cc1ccncc1
InChIInChI=1S/C13H20N2O/c16-11-13-4-2-1-3-9-15(13)10-12-5-7-14-8-6-12/h5-8,13,16H,1-4,9-11H2
InChIKeyUQUVNMKZSRIQIC-UHFFFAOYSA-N
MW220.32 g/mol
LogP1.82
Rot. Bonds3

About [1-(pyridin-4-ylmethyl)azepan-2-yl]methanol

[1-(pyridin-4-ylmethyl)azepan-2-yl]methanol (PubChem CID 116637584) has the molecular formula C13H20N2O and a molecular weight of 220.32 g/mol. Its IUPAC name is [1-(pyridin-4-ylmethyl)azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-(pyridin-4-ylmethyl)azepan-2-yl]methanol
PubChem CID116637584
Molecular FormulaC13H20N2O
Molecular Weight220.32 g/mol
Exact Mass220.16
IUPAC Name[1-(pyridin-4-ylmethyl)azepan-2-yl]methanol
SMILESOCC1CCCCCN1Cc1ccncc1
InChIInChI=1S/C13H20N2O/c16-11-13-4-2-1-3-9-15(13)10-12-5-7-14-8-6-12/h5-8,13,16H,1-4,9-11H2
InChIKeyUQUVNMKZSRIQIC-UHFFFAOYSA-N
XLogP1.82
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.32
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]methanol
CID 42127568
[1-(2-pyridin-4-ylethyl)azepan-2-yl]methanol
CID 116637315
4-[[2-(chloromethyl)piperidin-1-yl]methyl]pyridine
CID 63386661
[1-(2-pyridin-4-ylethyl)piperidin-2-yl]methanol
CID 60649309
[1-[(3,5-dimethylphenyl)methyl]piperidin-2-yl]methanol
CID 60685146
1-(pyridin-4-ylmethyl)azepane-2-carboxylic acid
CID 64562578
4-[[(2R)-2-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 86319149
N'-hydroxy-4-[[2-(hydroxymethyl)azepan-1-yl]methyl]pyridine-2-carboximidamide
CID 136941768
[1-[[2-(ethylamino)-4-pyridinyl]methyl]azepan-2-yl]methanol
CID 116637998
[(2S)-1-[(2-cyclohexylpyrimidin-5-yl)methyl]azepan-2-yl]methanol
CID 99929248
[1-(1H-pyrrol-3-ylmethyl)piperidin-2-yl]methanol
CID 115879655
N'-hydroxy-4-[[2-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide
CID 61406545

Frequently Asked Questions

What is the IUPAC name of [1-(pyridin-4-ylmethyl)azepan-2-yl]methanol?
The IUPAC name of [1-(pyridin-4-ylmethyl)azepan-2-yl]methanol (CID 116637584) is [1-(pyridin-4-ylmethyl)azepan-2-yl]methanol.
What is the SMILES notation for [1-(pyridin-4-ylmethyl)azepan-2-yl]methanol?
The canonical SMILES for [1-(pyridin-4-ylmethyl)azepan-2-yl]methanol is OCC1CCCCCN1Cc1ccncc1.
What is the InChIKey of [1-(pyridin-4-ylmethyl)azepan-2-yl]methanol?
The InChIKey is UQUVNMKZSRIQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O/c16-11-13-4-2-1-3-9-15(13)10-12-5-7-14-8-6-12/h5-8,13,16H,1-4,9-11H2.
What are the key properties of [1-(pyridin-4-ylmethyl)azepan-2-yl]methanol?
[1-(pyridin-4-ylmethyl)azepan-2-yl]methanol has a molecular weight of 220.32 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(pyridin-4-ylmethyl)azepan-2-yl]methanol is sourced from PubChem (CID 116637584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).