1-[(5-bromo-2-pyridinyl)methyl]-1,4-diazepane

C11H16BrN3 — CID 115741251

IUPAC1-[(5-bromo-2-pyridinyl)methyl]-1,4-diazepane
SMILESBrc1ccc(CN2CCCNCC2)nc1
InChIInChI=1S/C11H16BrN3/c12-10-2-3-11(14-8-10)9-15-6-1-4-13-5-7-15/h2-3,8,13H,1,4-7,9H2
InChIKeyNSGRSOJFGHGZHJ-UHFFFAOYSA-N
MW270.17 g/mol
LogP1.64
Rot. Bonds2

About 1-[(5-bromo-2-pyridinyl)methyl]-1,4-diazepane

1-[(5-bromo-2-pyridinyl)methyl]-1,4-diazepane (PubChem CID 115741251) has the molecular formula C11H16BrN3 and a molecular weight of 270.17 g/mol. Its IUPAC name is 1-[(5-bromo-2-pyridinyl)methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(5-bromo-2-pyridinyl)methyl]-1,4-diazepane
PubChem CID115741251
Molecular FormulaC11H16BrN3
Molecular Weight270.17 g/mol
Exact Mass269.05
IUPAC Name1-[(5-bromo-2-pyridinyl)methyl]-1,4-diazepane
SMILESBrc1ccc(CN2CCCNCC2)nc1
InChIInChI=1S/C11H16BrN3/c12-10-2-3-11(14-8-10)9-15-6-1-4-13-5-7-15/h2-3,8,13H,1,4-7,9H2
InChIKeyNSGRSOJFGHGZHJ-UHFFFAOYSA-N
XLogP1.64
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.17
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-pyridinyl)methyl]-1,4-diazepane?
The IUPAC name of 1-[(5-bromo-2-pyridinyl)methyl]-1,4-diazepane (CID 115741251) is 1-[(5-bromo-2-pyridinyl)methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(5-bromo-2-pyridinyl)methyl]-1,4-diazepane?
The canonical SMILES for 1-[(5-bromo-2-pyridinyl)methyl]-1,4-diazepane is Brc1ccc(CN2CCCNCC2)nc1.
What is the InChIKey of 1-[(5-bromo-2-pyridinyl)methyl]-1,4-diazepane?
The InChIKey is NSGRSOJFGHGZHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3/c12-10-2-3-11(14-8-10)9-15-6-1-4-13-5-7-15/h2-3,8,13H,1,4-7,9H2.
What are the key properties of 1-[(5-bromo-2-pyridinyl)methyl]-1,4-diazepane?
1-[(5-bromo-2-pyridinyl)methyl]-1,4-diazepane has a molecular weight of 270.17 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-pyridinyl)methyl]-1,4-diazepane is sourced from PubChem (CID 115741251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).