1-[(3-bromo-4-methoxyphenyl)methyl]azepane

C14H20BrNO — CID 764598

IUPAC1-[(3-bromo-4-methoxyphenyl)methyl]azepane
SMILESCOc1ccc(CN2CCCCCC2)cc1Br
InChIInChI=1S/C14H20BrNO/c1-17-14-7-6-12(10-13(14)15)11-16-8-4-2-3-5-9-16/h6-7,10H,2-5,8-9,11H2,1H3
InChIKeyDDNRJKJHZMTOHY-UHFFFAOYSA-N
MW298.22 g/mol
LogP3.83
Rot. Bonds3

About 1-[(3-bromo-4-methoxyphenyl)methyl]azepane

1-[(3-bromo-4-methoxyphenyl)methyl]azepane (PubChem CID 764598) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is 1-[(3-bromo-4-methoxyphenyl)methyl]azepane.

Molecular Properties

Compound Name1-[(3-bromo-4-methoxyphenyl)methyl]azepane
PubChem CID764598
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC Name1-[(3-bromo-4-methoxyphenyl)methyl]azepane
SMILESCOc1ccc(CN2CCCCCC2)cc1Br
InChIInChI=1S/C14H20BrNO/c1-17-14-7-6-12(10-13(14)15)11-16-8-4-2-3-5-9-16/h6-7,10H,2-5,8-9,11H2,1H3
InChIKeyDDNRJKJHZMTOHY-UHFFFAOYSA-N
XLogP3.83
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]azepane?
The IUPAC name of 1-[(3-bromo-4-methoxyphenyl)methyl]azepane (CID 764598) is 1-[(3-bromo-4-methoxyphenyl)methyl]azepane.
What is the SMILES notation for 1-[(3-bromo-4-methoxyphenyl)methyl]azepane?
The canonical SMILES for 1-[(3-bromo-4-methoxyphenyl)methyl]azepane is COc1ccc(CN2CCCCCC2)cc1Br.
What is the InChIKey of 1-[(3-bromo-4-methoxyphenyl)methyl]azepane?
The InChIKey is DDNRJKJHZMTOHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO/c1-17-14-7-6-12(10-13(14)15)11-16-8-4-2-3-5-9-16/h6-7,10H,2-5,8-9,11H2,1H3.
What are the key properties of 1-[(3-bromo-4-methoxyphenyl)methyl]azepane?
1-[(3-bromo-4-methoxyphenyl)methyl]azepane has a molecular weight of 298.22 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-methoxyphenyl)methyl]azepane is sourced from PubChem (CID 764598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).