2-[4-(5-bromo-3-chloro-2-pyridinyl)-1,4-diazepan-1-yl]ethanol

C12H17BrClN3O — CID 103580213

IUPAC2-[4-(5-bromo-3-chloro-2-pyridinyl)-1,4-diazepan-1-yl]ethanol
SMILESOCCN1CCCN(c2ncc(Br)cc2Cl)CC1
InChIInChI=1S/C12H17BrClN3O/c13-10-8-11(14)12(15-9-10)17-3-1-2-16(4-5-17)6-7-18/h8-9,18H,1-7H2
InChIKeyZFHFNNSPJUFERR-UHFFFAOYSA-N
MW334.65 g/mol
LogP2.00
Rot. Bonds3

About 2-[4-(5-bromo-3-chloro-2-pyridinyl)-1,4-diazepan-1-yl]ethanol

2-[4-(5-bromo-3-chloro-2-pyridinyl)-1,4-diazepan-1-yl]ethanol (PubChem CID 103580213) has the molecular formula C12H17BrClN3O and a molecular weight of 334.65 g/mol. Its IUPAC name is 2-[4-(5-bromo-3-chloro-2-pyridinyl)-1,4-diazepan-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(5-bromo-3-chloro-2-pyridinyl)-1,4-diazepan-1-yl]ethanol
PubChem CID103580213
Molecular FormulaC12H17BrClN3O
Molecular Weight334.65 g/mol
Exact Mass333.02
IUPAC Name2-[4-(5-bromo-3-chloro-2-pyridinyl)-1,4-diazepan-1-yl]ethanol
SMILESOCCN1CCCN(c2ncc(Br)cc2Cl)CC1
InChIInChI=1S/C12H17BrClN3O/c13-10-8-11(14)12(15-9-10)17-3-1-2-16(4-5-17)6-7-18/h8-9,18H,1-7H2
InChIKeyZFHFNNSPJUFERR-UHFFFAOYSA-N
XLogP2.00
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.65
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
CID 107223341
2-[4-(5-bromo-3-chloro-2-pyridinyl)piperazin-1-yl]ethanamine
CID 103582181
5-chloro-6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 43592266
2-[4-(4-bromo-2-pyridinyl)-1,4-diazepan-1-yl]ethanol
CID 118140352
3-[4-(5-bromo-3-methyl-2-pyridinyl)-1,4-diazepan-1-yl]propan-1-amine
CID 79712364
2-[4-(3-chloro-4-pyridinyl)-1,4-diazepan-1-yl]ethanol
CID 79839795
2-[4-(4-chloro-1,2,5-thiadiazol-3-yl)-1,4-diazepan-1-yl]ethanol
CID 107224074
2-[4-(2-chlorothieno[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]ethanol
CID 107224080
(3S)-1-(5-bromo-3-chloro-2-pyridinyl)pyrrolidin-3-ol
CID 103580205
2-(4-pyrazin-2-yl-1,4-diazepan-1-yl)ethanol
CID 63309595
4-[4-(5-bromo-3-chloro-2-pyridinyl)piperazin-1-yl]-6-methylpyrimidine
CID 165434047
2-[4-(5-bromo-3-chloro-2-pyridinyl)piperazin-1-yl]-5-methoxypyrimidine
CID 171701414

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromo-3-chloro-2-pyridinyl)-1,4-diazepan-1-yl]ethanol?
The IUPAC name of 2-[4-(5-bromo-3-chloro-2-pyridinyl)-1,4-diazepan-1-yl]ethanol (CID 103580213) is 2-[4-(5-bromo-3-chloro-2-pyridinyl)-1,4-diazepan-1-yl]ethanol.
What is the SMILES notation for 2-[4-(5-bromo-3-chloro-2-pyridinyl)-1,4-diazepan-1-yl]ethanol?
The canonical SMILES for 2-[4-(5-bromo-3-chloro-2-pyridinyl)-1,4-diazepan-1-yl]ethanol is OCCN1CCCN(c2ncc(Br)cc2Cl)CC1.
What is the InChIKey of 2-[4-(5-bromo-3-chloro-2-pyridinyl)-1,4-diazepan-1-yl]ethanol?
The InChIKey is ZFHFNNSPJUFERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClN3O/c13-10-8-11(14)12(15-9-10)17-3-1-2-16(4-5-17)6-7-18/h8-9,18H,1-7H2.
What are the key properties of 2-[4-(5-bromo-3-chloro-2-pyridinyl)-1,4-diazepan-1-yl]ethanol?
2-[4-(5-bromo-3-chloro-2-pyridinyl)-1,4-diazepan-1-yl]ethanol has a molecular weight of 334.65 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-bromo-3-chloro-2-pyridinyl)-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 103580213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).