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

C12H18ClN3O — CID 79839795

IUPAC2-[4-(3-chloro-4-pyridinyl)-1,4-diazepan-1-yl]ethanol
SMILESOCCN1CCCN(c2ccncc2Cl)CC1
InChIInChI=1S/C12H18ClN3O/c13-11-10-14-3-2-12(11)16-5-1-4-15(6-7-16)8-9-17/h2-3,10,17H,1,4-9H2
InChIKeyPISAJDXNLNBJQT-UHFFFAOYSA-N
MW255.75 g/mol
LogP1.24
Rot. Bonds3

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

2-[4-(3-chloro-4-pyridinyl)-1,4-diazepan-1-yl]ethanol (PubChem CID 79839795) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is 2-[4-(3-chloro-4-pyridinyl)-1,4-diazepan-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(3-chloro-4-pyridinyl)-1,4-diazepan-1-yl]ethanol
PubChem CID79839795
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name2-[4-(3-chloro-4-pyridinyl)-1,4-diazepan-1-yl]ethanol
SMILESOCCN1CCCN(c2ccncc2Cl)CC1
InChIInChI=1S/C12H18ClN3O/c13-11-10-14-3-2-12(11)16-5-1-4-15(6-7-16)8-9-17/h2-3,10,17H,1,4-9H2
InChIKeyPISAJDXNLNBJQT-UHFFFAOYSA-N
XLogP1.24
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[3-(hydroxymethyl)-4-pyridinyl]-1,4-diazepan-1-yl]ethanol
CID 107225535
4-[4-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 81232649
(3-chloro-4-pyridinyl)-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 66483588
2-(4-pyrazin-2-yl-1,4-diazepan-1-yl)ethanol
CID 63309595
1-(3-chloro-4-pyridinyl)-4-(pyridin-3-ylmethyl)piperazine
CID 133351662
1-(2-chlorophenyl)-4-(3-chloro-4-pyridinyl)piperazine
CID 133352048
2-[4-(5-aminoisoquinolin-8-yl)piperazin-1-yl]ethanol
CID 103137236
2-[4-(5-bromo-3-chloro-2-pyridinyl)-1,4-diazepan-1-yl]ethanol
CID 103580213
2-[4-[2-(aminomethyl)-5-chlorophenyl]-1,4-diazepan-1-yl]ethanol
CID 107214036
2-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-1-(2-methylpiperidin-1-yl)ethanone
CID 133351714
2-[4-(4-chloro-1,2,5-thiadiazol-3-yl)-1,4-diazepan-1-yl]ethanol
CID 107224074
1-[(3-chlorophenyl)methyl]-4-(3-chloro-4-pyridinyl)piperazine
CID 133358248

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-4-pyridinyl)-1,4-diazepan-1-yl]ethanol?
The IUPAC name of 2-[4-(3-chloro-4-pyridinyl)-1,4-diazepan-1-yl]ethanol (CID 79839795) is 2-[4-(3-chloro-4-pyridinyl)-1,4-diazepan-1-yl]ethanol.
What is the SMILES notation for 2-[4-(3-chloro-4-pyridinyl)-1,4-diazepan-1-yl]ethanol?
The canonical SMILES for 2-[4-(3-chloro-4-pyridinyl)-1,4-diazepan-1-yl]ethanol is OCCN1CCCN(c2ccncc2Cl)CC1.
What is the InChIKey of 2-[4-(3-chloro-4-pyridinyl)-1,4-diazepan-1-yl]ethanol?
The InChIKey is PISAJDXNLNBJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c13-11-10-14-3-2-12(11)16-5-1-4-15(6-7-16)8-9-17/h2-3,10,17H,1,4-9H2.
What are the key properties of 2-[4-(3-chloro-4-pyridinyl)-1,4-diazepan-1-yl]ethanol?
2-[4-(3-chloro-4-pyridinyl)-1,4-diazepan-1-yl]ethanol has a molecular weight of 255.75 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-4-pyridinyl)-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 79839795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).