3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline

C12H15BrN2O — CID 66391697

IUPAC3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline
SMILESNc1ccc(N2CC3CCC(C2)O3)c(Br)c1
InChIInChI=1S/C12H15BrN2O/c13-11-5-8(14)1-4-12(11)15-6-9-2-3-10(7-15)16-9/h1,4-5,9-10H,2-3,6-7,14H2
InChIKeyFQPCGLVGQSEWQA-UHFFFAOYSA-N
MW283.17 g/mol
LogP2.40
Rot. Bonds1

About 3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline

3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline (PubChem CID 66391697) has the molecular formula C12H15BrN2O and a molecular weight of 283.17 g/mol. Its IUPAC name is 3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline.

Molecular Properties

Compound Name3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline
PubChem CID66391697
Molecular FormulaC12H15BrN2O
Molecular Weight283.17 g/mol
Exact Mass282.04
IUPAC Name3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline
SMILESNc1ccc(N2CC3CCC(C2)O3)c(Br)c1
InChIInChI=1S/C12H15BrN2O/c13-11-5-8(14)1-4-12(11)15-6-9-2-3-10(7-15)16-9/h1,4-5,9-10H,2-3,6-7,14H2
InChIKeyFQPCGLVGQSEWQA-UHFFFAOYSA-N
XLogP2.40
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline?
The IUPAC name of 3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline (CID 66391697) is 3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline.
What is the SMILES notation for 3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline?
The canonical SMILES for 3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline is Nc1ccc(N2CC3CCC(C2)O3)c(Br)c1.
What is the InChIKey of 3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline?
The InChIKey is FQPCGLVGQSEWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O/c13-11-5-8(14)1-4-12(11)15-6-9-2-3-10(7-15)16-9/h1,4-5,9-10H,2-3,6-7,14H2.
What are the key properties of 3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline?
3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline has a molecular weight of 283.17 g/mol, XLogP of 2.40, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline is sourced from PubChem (CID 66391697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).