1-[(4-bromophenyl)methyl]azepane

C13H18BrN — CID 791417

IUPAC1-[(4-bromophenyl)methyl]azepane
SMILESBrc1ccc(CN2CCCCCC2)cc1
InChIInChI=1S/C13H18BrN/c14-13-7-5-12(6-8-13)11-15-9-3-1-2-4-10-15/h5-8H,1-4,9-11H2
InChIKeyGAWAKTWTCWDBEU-UHFFFAOYSA-N
MW268.20 g/mol
LogP3.83
Rot. Bonds2

About 1-[(4-bromophenyl)methyl]azepane

1-[(4-bromophenyl)methyl]azepane (PubChem CID 791417) has the molecular formula C13H18BrN and a molecular weight of 268.20 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]azepane.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]azepane
PubChem CID791417
Molecular FormulaC13H18BrN
Molecular Weight268.20 g/mol
Exact Mass267.06
IUPAC Name1-[(4-bromophenyl)methyl]azepane
SMILESBrc1ccc(CN2CCCCCC2)cc1
InChIInChI=1S/C13H18BrN/c14-13-7-5-12(6-8-13)11-15-9-3-1-2-4-10-15/h5-8H,1-4,9-11H2
InChIKeyGAWAKTWTCWDBEU-UHFFFAOYSA-N
XLogP3.83
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.20
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]azepane?
The IUPAC name of 1-[(4-bromophenyl)methyl]azepane (CID 791417) is 1-[(4-bromophenyl)methyl]azepane.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]azepane?
The canonical SMILES for 1-[(4-bromophenyl)methyl]azepane is Brc1ccc(CN2CCCCCC2)cc1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]azepane?
The InChIKey is GAWAKTWTCWDBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN/c14-13-7-5-12(6-8-13)11-15-9-3-1-2-4-10-15/h5-8H,1-4,9-11H2.
What are the key properties of 1-[(4-bromophenyl)methyl]azepane?
1-[(4-bromophenyl)methyl]azepane has a molecular weight of 268.20 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]azepane is sourced from PubChem (CID 791417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).