1-[(5-bromo-2,4-dimethoxyphenyl)methyl]azocane

C16H24BrNO2 — CID 765313

IUPAC1-[(5-bromo-2,4-dimethoxyphenyl)methyl]azocane
SMILESCOc1cc(OC)c(CN2CCCCCCC2)cc1Br
InChIInChI=1S/C16H24BrNO2/c1-19-15-11-16(20-2)14(17)10-13(15)12-18-8-6-4-3-5-7-9-18/h10-11H,3-9,12H2,1-2H3
InChIKeyADQLPWPKUPYZQO-UHFFFAOYSA-N
MW342.28 g/mol
LogP4.23
Rot. Bonds4

About 1-[(5-bromo-2,4-dimethoxyphenyl)methyl]azocane

1-[(5-bromo-2,4-dimethoxyphenyl)methyl]azocane (PubChem CID 765313) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is 1-[(5-bromo-2,4-dimethoxyphenyl)methyl]azocane.

Molecular Properties

Compound Name1-[(5-bromo-2,4-dimethoxyphenyl)methyl]azocane
PubChem CID765313
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC Name1-[(5-bromo-2,4-dimethoxyphenyl)methyl]azocane
SMILESCOc1cc(OC)c(CN2CCCCCCC2)cc1Br
InChIInChI=1S/C16H24BrNO2/c1-19-15-11-16(20-2)14(17)10-13(15)12-18-8-6-4-3-5-7-9-18/h10-11H,3-9,12H2,1-2H3
InChIKeyADQLPWPKUPYZQO-UHFFFAOYSA-N
XLogP4.23
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2,4-dimethoxyphenyl)methyl]azocane?
The IUPAC name of 1-[(5-bromo-2,4-dimethoxyphenyl)methyl]azocane (CID 765313) is 1-[(5-bromo-2,4-dimethoxyphenyl)methyl]azocane.
What is the SMILES notation for 1-[(5-bromo-2,4-dimethoxyphenyl)methyl]azocane?
The canonical SMILES for 1-[(5-bromo-2,4-dimethoxyphenyl)methyl]azocane is COc1cc(OC)c(CN2CCCCCCC2)cc1Br.
What is the InChIKey of 1-[(5-bromo-2,4-dimethoxyphenyl)methyl]azocane?
The InChIKey is ADQLPWPKUPYZQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2/c1-19-15-11-16(20-2)14(17)10-13(15)12-18-8-6-4-3-5-7-9-18/h10-11H,3-9,12H2,1-2H3.
What are the key properties of 1-[(5-bromo-2,4-dimethoxyphenyl)methyl]azocane?
1-[(5-bromo-2,4-dimethoxyphenyl)methyl]azocane has a molecular weight of 342.28 g/mol, XLogP of 4.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2,4-dimethoxyphenyl)methyl]azocane is sourced from PubChem (CID 765313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).