1-(3-bromo-5-chloro-2-pyridinyl)-4-methylazepan-4-ol

C12H16BrClN2O — CID 107407312

IUPAC1-(3-bromo-5-chloro-2-pyridinyl)-4-methylazepan-4-ol
SMILESCC1(O)CCCN(c2ncc(Cl)cc2Br)CC1
InChIInChI=1S/C12H16BrClN2O/c1-12(17)3-2-5-16(6-4-12)11-10(13)7-9(14)8-15-11/h7-8,17H,2-6H2,1H3
InChIKeyMKTCLDFKKHCYDQ-UHFFFAOYSA-N
MW319.63 g/mol
LogP3.24
Rot. Bonds1

About 1-(3-bromo-5-chloro-2-pyridinyl)-4-methylazepan-4-ol

1-(3-bromo-5-chloro-2-pyridinyl)-4-methylazepan-4-ol (PubChem CID 107407312) has the molecular formula C12H16BrClN2O and a molecular weight of 319.63 g/mol. Its IUPAC name is 1-(3-bromo-5-chloro-2-pyridinyl)-4-methylazepan-4-ol.

Molecular Properties

Compound Name1-(3-bromo-5-chloro-2-pyridinyl)-4-methylazepan-4-ol
PubChem CID107407312
Molecular FormulaC12H16BrClN2O
Molecular Weight319.63 g/mol
Exact Mass318.01
IUPAC Name1-(3-bromo-5-chloro-2-pyridinyl)-4-methylazepan-4-ol
SMILESCC1(O)CCCN(c2ncc(Cl)cc2Br)CC1
InChIInChI=1S/C12H16BrClN2O/c1-12(17)3-2-5-16(6-4-12)11-10(13)7-9(14)8-15-11/h7-8,17H,2-6H2,1H3
InChIKeyMKTCLDFKKHCYDQ-UHFFFAOYSA-N
XLogP3.24
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.63
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-5-chloro-2-(3,3-dimethylpiperidin-1-yl)pyridine
CID 114837131
[1-(3-bromo-5-chloro-2-pyridinyl)-4-methylpiperidin-4-yl]methanol
CID 100693917
1-(5-bromopyrimidin-4-yl)-4-methylazepan-4-ol
CID 107407437
1-(3-bromo-5-chloro-2-pyridinyl)-3-methylpyrrolidine-3-carboxylic acid
CID 122052316
1-(5-chloro-3-fluoro-2-pyridinyl)-3-methylpyrrolidin-3-ol
CID 103738622
1-(3-bromo-5-chloro-2-pyridinyl)-4-propan-2-ylazepane
CID 114837143
1-(3-bromo-5-chloro-2-pyridinyl)-4-propan-2-ylpiperazine
CID 114836752
1-(2-chloro-5-methylpyrimidin-4-yl)-4-methylazepan-4-ol
CID 107405881
1-[1-(3-bromo-5-chloro-2-pyridinyl)-3-methylpyrrolidin-3-yl]-N-methylmethanamine
CID 106321819
1-(5-amino-2-chloropyrimidin-4-yl)-4-methylazepan-4-ol
CID 114044014
1-(3-bromo-5-chloro-2-pyridinyl)-4-(4-chlorophenyl)piperazine
CID 114836681
1-(5-chloro-2-methoxypyrimidin-4-yl)-4-methylazepan-4-ol
CID 107407533

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-5-chloro-2-pyridinyl)-4-methylazepan-4-ol?
The IUPAC name of 1-(3-bromo-5-chloro-2-pyridinyl)-4-methylazepan-4-ol (CID 107407312) is 1-(3-bromo-5-chloro-2-pyridinyl)-4-methylazepan-4-ol.
What is the SMILES notation for 1-(3-bromo-5-chloro-2-pyridinyl)-4-methylazepan-4-ol?
The canonical SMILES for 1-(3-bromo-5-chloro-2-pyridinyl)-4-methylazepan-4-ol is CC1(O)CCCN(c2ncc(Cl)cc2Br)CC1.
What is the InChIKey of 1-(3-bromo-5-chloro-2-pyridinyl)-4-methylazepan-4-ol?
The InChIKey is MKTCLDFKKHCYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrClN2O/c1-12(17)3-2-5-16(6-4-12)11-10(13)7-9(14)8-15-11/h7-8,17H,2-6H2,1H3.
What are the key properties of 1-(3-bromo-5-chloro-2-pyridinyl)-4-methylazepan-4-ol?
1-(3-bromo-5-chloro-2-pyridinyl)-4-methylazepan-4-ol has a molecular weight of 319.63 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-5-chloro-2-pyridinyl)-4-methylazepan-4-ol is sourced from PubChem (CID 107407312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).