1-(5-bromo-2-pyridinyl)-4-methylazepane

C12H17BrN2 — CID 55249997

IUPAC1-(5-bromo-2-pyridinyl)-4-methylazepane
SMILESCC1CCCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C12H17BrN2/c1-10-3-2-7-15(8-6-10)12-5-4-11(13)9-14-12/h4-5,9-10H,2-3,6-8H2,1H3
InChIKeyFZYRBBDBNXOEIM-UHFFFAOYSA-N
MW269.19 g/mol
LogP3.47
Rot. Bonds1

About 1-(5-bromo-2-pyridinyl)-4-methylazepane

1-(5-bromo-2-pyridinyl)-4-methylazepane (PubChem CID 55249997) has the molecular formula C12H17BrN2 and a molecular weight of 269.19 g/mol. Its IUPAC name is 1-(5-bromo-2-pyridinyl)-4-methylazepane.

Molecular Properties

Compound Name1-(5-bromo-2-pyridinyl)-4-methylazepane
PubChem CID55249997
Molecular FormulaC12H17BrN2
Molecular Weight269.19 g/mol
Exact Mass268.06
IUPAC Name1-(5-bromo-2-pyridinyl)-4-methylazepane
SMILESCC1CCCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C12H17BrN2/c1-10-3-2-7-15(8-6-10)12-5-4-11(13)9-14-12/h4-5,9-10H,2-3,6-8H2,1H3
InChIKeyFZYRBBDBNXOEIM-UHFFFAOYSA-N
XLogP3.47
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 ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-pyridinyl)-4-methylazepane?
The IUPAC name of 1-(5-bromo-2-pyridinyl)-4-methylazepane (CID 55249997) is 1-(5-bromo-2-pyridinyl)-4-methylazepane.
What is the SMILES notation for 1-(5-bromo-2-pyridinyl)-4-methylazepane?
The canonical SMILES for 1-(5-bromo-2-pyridinyl)-4-methylazepane is CC1CCCN(c2ccc(Br)cn2)CC1.
What is the InChIKey of 1-(5-bromo-2-pyridinyl)-4-methylazepane?
The InChIKey is FZYRBBDBNXOEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2/c1-10-3-2-7-15(8-6-10)12-5-4-11(13)9-14-12/h4-5,9-10H,2-3,6-8H2,1H3.
What are the key properties of 1-(5-bromo-2-pyridinyl)-4-methylazepane?
1-(5-bromo-2-pyridinyl)-4-methylazepane has a molecular weight of 269.19 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-pyridinyl)-4-methylazepane is sourced from PubChem (CID 55249997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).