1-(5-bromo-4-methyl-2-pyridinyl)azepane

C12H17BrN2 — CID 53408181

IUPAC1-(5-bromo-4-methyl-2-pyridinyl)azepane
SMILESCc1cc(N2CCCCCC2)ncc1Br
InChIInChI=1S/C12H17BrN2/c1-10-8-12(14-9-11(10)13)15-6-4-2-3-5-7-15/h8-9H,2-7H2,1H3
InChIKeyPRHFFMRPGYHMLJ-UHFFFAOYSA-N
MW269.19 g/mol
LogP3.53
Rot. Bonds1

About 1-(5-bromo-4-methyl-2-pyridinyl)azepane

1-(5-bromo-4-methyl-2-pyridinyl)azepane (PubChem CID 53408181) has the molecular formula C12H17BrN2 and a molecular weight of 269.19 g/mol. Its IUPAC name is 1-(5-bromo-4-methyl-2-pyridinyl)azepane.

Molecular Properties

Compound Name1-(5-bromo-4-methyl-2-pyridinyl)azepane
PubChem CID53408181
Molecular FormulaC12H17BrN2
Molecular Weight269.19 g/mol
Exact Mass268.06
IUPAC Name1-(5-bromo-4-methyl-2-pyridinyl)azepane
SMILESCc1cc(N2CCCCCC2)ncc1Br
InChIInChI=1S/C12H17BrN2/c1-10-8-12(14-9-11(10)13)15-6-4-2-3-5-7-15/h8-9H,2-7H2,1H3
InChIKeyPRHFFMRPGYHMLJ-UHFFFAOYSA-N
XLogP3.53
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.19
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-bromo-4-methyl-2-pyridinyl)-4,4-dimethylazepane
CID 114870455
4-(5-bromo-4-methyl-2-pyridinyl)thiomorpholine
CID 115773933
1-(5-bromo-4-methyl-2-pyridinyl)-4-ethylpiperazine
CID 115773789
4-(5-bromo-4-methyl-2-pyridinyl)-1,4-thiazinane 1-oxide
CID 115774067
5-bromo-2-(3-chloropiperidin-1-yl)-4-methylpyridine
CID 114869912
1-[1-(5-bromo-4-methyl-2-pyridinyl)piperidin-4-yl]ethanone
CID 114869038
1-(5-bromo-4-methyl-2-pyridinyl)-4-pyridin-2-ylpiperazine
CID 115773812
1-(5-bromo-4-methyl-2-pyridinyl)-4-propylpiperazine
CID 115773969
1-(5-bromo-4-methyl-2-pyridinyl)-4-(2-methylpropyl)piperazine
CID 115773841
1-(5-bromo-4-methyl-2-pyridinyl)-4-(4-fluorophenyl)piperazine
CID 115773799
5-bromo-2-[4-(1-bromoethyl)piperidin-1-yl]-4-methylpyridine
CID 106838653
1-(5-bromo-4-methyl-2-pyridinyl)-2-methylazepane
CID 114870444

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-4-methyl-2-pyridinyl)azepane?
The IUPAC name of 1-(5-bromo-4-methyl-2-pyridinyl)azepane (CID 53408181) is 1-(5-bromo-4-methyl-2-pyridinyl)azepane.
What is the SMILES notation for 1-(5-bromo-4-methyl-2-pyridinyl)azepane?
The canonical SMILES for 1-(5-bromo-4-methyl-2-pyridinyl)azepane is Cc1cc(N2CCCCCC2)ncc1Br.
What is the InChIKey of 1-(5-bromo-4-methyl-2-pyridinyl)azepane?
The InChIKey is PRHFFMRPGYHMLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2/c1-10-8-12(14-9-11(10)13)15-6-4-2-3-5-7-15/h8-9H,2-7H2,1H3.
What are the key properties of 1-(5-bromo-4-methyl-2-pyridinyl)azepane?
1-(5-bromo-4-methyl-2-pyridinyl)azepane has a molecular weight of 269.19 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-methyl-2-pyridinyl)azepane is sourced from PubChem (CID 53408181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).