1-[(5-bromo-2-methoxyphenyl)methyl]azocane

C15H22BrNO — CID 791262

IUPAC1-[(5-bromo-2-methoxyphenyl)methyl]azocane
SMILESCOc1ccc(Br)cc1CN1CCCCCCC1
InChIInChI=1S/C15H22BrNO/c1-18-15-8-7-14(16)11-13(15)12-17-9-5-3-2-4-6-10-17/h7-8,11H,2-6,9-10,12H2,1H3
InChIKeyXYWBSNLQHCEMEP-UHFFFAOYSA-N
MW312.25 g/mol
LogP4.22
Rot. Bonds3

About 1-[(5-bromo-2-methoxyphenyl)methyl]azocane

1-[(5-bromo-2-methoxyphenyl)methyl]azocane (PubChem CID 791262) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is 1-[(5-bromo-2-methoxyphenyl)methyl]azocane.

Molecular Properties

Compound Name1-[(5-bromo-2-methoxyphenyl)methyl]azocane
PubChem CID791262
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC Name1-[(5-bromo-2-methoxyphenyl)methyl]azocane
SMILESCOc1ccc(Br)cc1CN1CCCCCCC1
InChIInChI=1S/C15H22BrNO/c1-18-15-8-7-14(16)11-13(15)12-17-9-5-3-2-4-6-10-17/h7-8,11H,2-6,9-10,12H2,1H3
InChIKeyXYWBSNLQHCEMEP-UHFFFAOYSA-N
XLogP4.22
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl]azocane?
The IUPAC name of 1-[(5-bromo-2-methoxyphenyl)methyl]azocane (CID 791262) is 1-[(5-bromo-2-methoxyphenyl)methyl]azocane.
What is the SMILES notation for 1-[(5-bromo-2-methoxyphenyl)methyl]azocane?
The canonical SMILES for 1-[(5-bromo-2-methoxyphenyl)methyl]azocane is COc1ccc(Br)cc1CN1CCCCCCC1.
What is the InChIKey of 1-[(5-bromo-2-methoxyphenyl)methyl]azocane?
The InChIKey is XYWBSNLQHCEMEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-18-15-8-7-14(16)11-13(15)12-17-9-5-3-2-4-6-10-17/h7-8,11H,2-6,9-10,12H2,1H3.
What are the key properties of 1-[(5-bromo-2-methoxyphenyl)methyl]azocane?
1-[(5-bromo-2-methoxyphenyl)methyl]azocane has a molecular weight of 312.25 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-methoxyphenyl)methyl]azocane is sourced from PubChem (CID 791262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).