2-[4-[3-(hydroxymethyl)-4-pyridinyl]-1,4-diazepan-1-yl]ethanol

C13H21N3O2 — CID 107225535

IUPAC2-[4-[3-(hydroxymethyl)-4-pyridinyl]-1,4-diazepan-1-yl]ethanol
SMILESOCCN1CCCN(c2ccncc2CO)CC1
InChIInChI=1S/C13H21N3O2/c17-9-8-15-4-1-5-16(7-6-15)13-2-3-14-10-12(13)11-18/h2-3,10,17-18H,1,4-9,11H2
InChIKeyBNTAIUKWZPRPME-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.08
Rot. Bonds4

About 2-[4-[3-(hydroxymethyl)-4-pyridinyl]-1,4-diazepan-1-yl]ethanol

2-[4-[3-(hydroxymethyl)-4-pyridinyl]-1,4-diazepan-1-yl]ethanol (PubChem CID 107225535) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[4-[3-(hydroxymethyl)-4-pyridinyl]-1,4-diazepan-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-[3-(hydroxymethyl)-4-pyridinyl]-1,4-diazepan-1-yl]ethanol
PubChem CID107225535
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name2-[4-[3-(hydroxymethyl)-4-pyridinyl]-1,4-diazepan-1-yl]ethanol
SMILESOCCN1CCCN(c2ccncc2CO)CC1
InChIInChI=1S/C13H21N3O2/c17-9-8-15-4-1-5-16(7-6-15)13-2-3-14-10-12(13)11-18/h2-3,10,17-18H,1,4-9,11H2
InChIKeyBNTAIUKWZPRPME-UHFFFAOYSA-N
XLogP0.08
TPSA59.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(3-chloro-4-pyridinyl)-1,4-diazepan-1-yl]ethanol
CID 79839795
2-[4-[3-(hydroxymethyl)-4-pyridinyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 136568130
4-[4-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 81232649
2-(4-pyrazin-2-yl-1,4-diazepan-1-yl)ethanol
CID 63309595
[4-(4-propan-2-ylpiperazin-1-yl)-3-pyridinyl]methanol
CID 81238726
[4-(4,4-dimethylpiperidin-1-yl)-3-pyridinyl]methanol
CID 81237712
[4-(4-methylsulfonylpiperazin-1-yl)-3-pyridinyl]methanol
CID 81237350
[4-(3,4-dimethylpiperazin-1-yl)-3-pyridinyl]methanol
CID 81236983
[4-(4-propylpiperazin-1-yl)-3-pyridinyl]methanamine
CID 81248717
[1-[3-(hydroxymethyl)-4-pyridinyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 136568171
2-[4-(5-aminoisoquinolin-8-yl)piperazin-1-yl]ethanol
CID 103137236
[4-(3,6-dihydro-2H-pyridin-1-yl)-3-pyridinyl]methanol
CID 114412368

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(hydroxymethyl)-4-pyridinyl]-1,4-diazepan-1-yl]ethanol?
The IUPAC name of 2-[4-[3-(hydroxymethyl)-4-pyridinyl]-1,4-diazepan-1-yl]ethanol (CID 107225535) is 2-[4-[3-(hydroxymethyl)-4-pyridinyl]-1,4-diazepan-1-yl]ethanol.
What is the SMILES notation for 2-[4-[3-(hydroxymethyl)-4-pyridinyl]-1,4-diazepan-1-yl]ethanol?
The canonical SMILES for 2-[4-[3-(hydroxymethyl)-4-pyridinyl]-1,4-diazepan-1-yl]ethanol is OCCN1CCCN(c2ccncc2CO)CC1.
What is the InChIKey of 2-[4-[3-(hydroxymethyl)-4-pyridinyl]-1,4-diazepan-1-yl]ethanol?
The InChIKey is BNTAIUKWZPRPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c17-9-8-15-4-1-5-16(7-6-15)13-2-3-14-10-12(13)11-18/h2-3,10,17-18H,1,4-9,11H2.
What are the key properties of 2-[4-[3-(hydroxymethyl)-4-pyridinyl]-1,4-diazepan-1-yl]ethanol?
2-[4-[3-(hydroxymethyl)-4-pyridinyl]-1,4-diazepan-1-yl]ethanol has a molecular weight of 251.33 g/mol, XLogP of 0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(hydroxymethyl)-4-pyridinyl]-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 107225535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).