4-(4-bromophenoxy)-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)aniline

C19H20BrNO2 — CID 167875951

IUPAC4-(4-bromophenoxy)-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)aniline
SMILESBrc1ccc(Oc2ccc(NCC3CC4CCC3O4)cc2)cc1
InChIInChI=1S/C19H20BrNO2/c20-14-1-5-16(6-2-14)22-17-7-3-15(4-8-17)21-12-13-11-18-9-10-19(13)23-18/h1-8,13,18-19,21H,9-12H2
InChIKeyXNUXEUKCULNWKD-UHFFFAOYSA-N
MW374.28 g/mol
LogP5.22
Rot. Bonds5

About 4-(4-bromophenoxy)-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)aniline

4-(4-bromophenoxy)-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)aniline (PubChem CID 167875951) has the molecular formula C19H20BrNO2 and a molecular weight of 374.28 g/mol. Its IUPAC name is 4-(4-bromophenoxy)-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)aniline.

Molecular Properties

Compound Name4-(4-bromophenoxy)-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)aniline
PubChem CID167875951
Molecular FormulaC19H20BrNO2
Molecular Weight374.28 g/mol
Exact Mass373.07
IUPAC Name4-(4-bromophenoxy)-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)aniline
SMILESBrc1ccc(Oc2ccc(NCC3CC4CCC3O4)cc2)cc1
InChIInChI=1S/C19H20BrNO2/c20-14-1-5-16(6-2-14)22-17-7-3-15(4-8-17)21-12-13-11-18-9-10-19(13)23-18/h1-8,13,18-19,21H,9-12H2
InChIKeyXNUXEUKCULNWKD-UHFFFAOYSA-N
XLogP5.22
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.28
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenoxy)-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)aniline?
The IUPAC name of 4-(4-bromophenoxy)-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)aniline (CID 167875951) is 4-(4-bromophenoxy)-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)aniline.
What is the SMILES notation for 4-(4-bromophenoxy)-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)aniline?
The canonical SMILES for 4-(4-bromophenoxy)-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)aniline is Brc1ccc(Oc2ccc(NCC3CC4CCC3O4)cc2)cc1.
What is the InChIKey of 4-(4-bromophenoxy)-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)aniline?
The InChIKey is XNUXEUKCULNWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO2/c20-14-1-5-16(6-2-14)22-17-7-3-15(4-8-17)21-12-13-11-18-9-10-19(13)23-18/h1-8,13,18-19,21H,9-12H2.
What are the key properties of 4-(4-bromophenoxy)-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)aniline?
4-(4-bromophenoxy)-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)aniline has a molecular weight of 374.28 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenoxy)-N-(7-oxabicyclo[2.2.1]heptan-2-ylmethyl)aniline is sourced from PubChem (CID 167875951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).