2-bromo-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline

C13H17BrN2O — CID 115557236

IUPAC2-bromo-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline
SMILESNc1cc(CN2CC3CCC(C2)O3)ccc1Br
InChIInChI=1S/C13H17BrN2O/c14-12-4-1-9(5-13(12)15)6-16-7-10-2-3-11(8-16)17-10/h1,4-5,10-11H,2-3,6-8,15H2
InChIKeyFWACZVKABMVQDM-UHFFFAOYSA-N
MW297.20 g/mol
LogP2.39
Rot. Bonds2

About 2-bromo-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline

2-bromo-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline (PubChem CID 115557236) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is 2-bromo-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline.

Molecular Properties

Compound Name2-bromo-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline
PubChem CID115557236
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name2-bromo-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline
SMILESNc1cc(CN2CC3CCC(C2)O3)ccc1Br
InChIInChI=1S/C13H17BrN2O/c14-12-4-1-9(5-13(12)15)6-16-7-10-2-3-11(8-16)17-10/h1,4-5,10-11H,2-3,6-8,15H2
InChIKeyFWACZVKABMVQDM-UHFFFAOYSA-N
XLogP2.39
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-bromo-5-[(3,4-dimethoxypyrrolidin-1-yl)methyl]aniline
CID 103531057
2-bromo-5-[(4-methylpiperidin-1-yl)methyl]aniline
CID 115556945
2-bromo-5-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]aniline
CID 115557190
[2-fluoro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)phenyl]methanamine
CID 107878528
1-[(3-amino-4-bromophenyl)methyl]-N,N-diethylpyrrolidin-3-amine
CID 115557189
3-(2,3-dihydro-1H-isoindol-5-ylmethyl)-8-oxa-3-azabicyclo[3.2.1]octane
CID 103998358
1-[1-[(3-amino-4-bromophenyl)methyl]pyrrolidin-3-yl]ethanol
CID 112624535
5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-ylmethyl)-2-bromoaniline
CID 115557249
4-[(3-amino-4-bromophenyl)methyl]morpholine-2-carbonitrile
CID 113335147
2-bromo-5-[(4-propylpiperazin-1-yl)methyl]aniline
CID 115556962
3-(6-oxa-3-azabicyclo[3.1.1]heptan-3-ylmethyl)aniline
CID 84777949
4-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile
CID 66392884

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline?
The IUPAC name of 2-bromo-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline (CID 115557236) is 2-bromo-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline.
What is the SMILES notation for 2-bromo-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline?
The canonical SMILES for 2-bromo-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline is Nc1cc(CN2CC3CCC(C2)O3)ccc1Br.
What is the InChIKey of 2-bromo-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline?
The InChIKey is FWACZVKABMVQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c14-12-4-1-9(5-13(12)15)6-16-7-10-2-3-11(8-16)17-10/h1,4-5,10-11H,2-3,6-8,15H2.
What are the key properties of 2-bromo-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline?
2-bromo-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline has a molecular weight of 297.20 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline is sourced from PubChem (CID 115557236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).