1-[(3-bromophenyl)methyl]azocane

C14H20BrN — CID 793281

IUPAC1-[(3-bromophenyl)methyl]azocane
SMILESBrc1cccc(CN2CCCCCCC2)c1
InChIInChI=1S/C14H20BrN/c15-14-8-6-7-13(11-14)12-16-9-4-2-1-3-5-10-16/h6-8,11H,1-5,9-10,12H2
InChIKeyOWRAXNWGGLKBEZ-UHFFFAOYSA-N
MW282.22 g/mol
LogP4.22
Rot. Bonds2

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

1-[(3-bromophenyl)methyl]azocane (PubChem CID 793281) has the molecular formula C14H20BrN and a molecular weight of 282.22 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]azocane.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]azocane
PubChem CID793281
Molecular FormulaC14H20BrN
Molecular Weight282.22 g/mol
Exact Mass281.08
IUPAC Name1-[(3-bromophenyl)methyl]azocane
SMILESBrc1cccc(CN2CCCCCCC2)c1
InChIInChI=1S/C14H20BrN/c15-14-8-6-7-13(11-14)12-16-9-4-2-1-3-5-10-16/h6-8,11H,1-5,9-10,12H2
InChIKeyOWRAXNWGGLKBEZ-UHFFFAOYSA-N
XLogP4.22
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 54.22
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]azocane?
The IUPAC name of 1-[(3-bromophenyl)methyl]azocane (CID 793281) is 1-[(3-bromophenyl)methyl]azocane.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]azocane?
The canonical SMILES for 1-[(3-bromophenyl)methyl]azocane is Brc1cccc(CN2CCCCCCC2)c1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]azocane?
The InChIKey is OWRAXNWGGLKBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN/c15-14-8-6-7-13(11-14)12-16-9-4-2-1-3-5-10-16/h6-8,11H,1-5,9-10,12H2.
What are the key properties of 1-[(3-bromophenyl)methyl]azocane?
1-[(3-bromophenyl)methyl]azocane has a molecular weight of 282.22 g/mol, XLogP of 4.22, 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]azocane is sourced from PubChem (CID 793281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).