1-[(3-bromophenyl)methyl]azepane

C13H18BrN — CID 1377274

IUPAC1-[(3-bromophenyl)methyl]azepane
SMILESBrc1cccc(CN2CCCCCC2)c1
InChIInChI=1S/C13H18BrN/c14-13-7-5-6-12(10-13)11-15-8-3-1-2-4-9-15/h5-7,10H,1-4,8-9,11H2
InChIKeyZISKEZUFLBKFEK-UHFFFAOYSA-N
MW268.20 g/mol
LogP3.83
Rot. Bonds2

About 1-[(3-bromophenyl)methyl]azepane

1-[(3-bromophenyl)methyl]azepane (PubChem CID 1377274) has the molecular formula C13H18BrN and a molecular weight of 268.20 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]azepane.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]azepane
PubChem CID1377274
Molecular FormulaC13H18BrN
Molecular Weight268.20 g/mol
Exact Mass267.06
IUPAC Name1-[(3-bromophenyl)methyl]azepane
SMILESBrc1cccc(CN2CCCCCC2)c1
InChIInChI=1S/C13H18BrN/c14-13-7-5-6-12(10-13)11-15-8-3-1-2-4-9-15/h5-7,10H,1-4,8-9,11H2
InChIKeyZISKEZUFLBKFEK-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-[(3-bromophenyl)methyl]azepane?
The IUPAC name of 1-[(3-bromophenyl)methyl]azepane (CID 1377274) is 1-[(3-bromophenyl)methyl]azepane.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]azepane?
The canonical SMILES for 1-[(3-bromophenyl)methyl]azepane is Brc1cccc(CN2CCCCCC2)c1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]azepane?
The InChIKey is ZISKEZUFLBKFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN/c14-13-7-5-6-12(10-13)11-15-8-3-1-2-4-9-15/h5-7,10H,1-4,8-9,11H2.
What are the key properties of 1-[(3-bromophenyl)methyl]azepane?
1-[(3-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-[(3-bromophenyl)methyl]azepane is sourced from PubChem (CID 1377274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).