3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)aniline

C12H16N2O — CID 84777943

IUPAC3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)aniline
SMILESNc1cccc(CN2CC3CC2CO3)c1
InChIInChI=1S/C12H16N2O/c13-10-3-1-2-9(4-10)6-14-7-12-5-11(14)8-15-12/h1-4,11-12H,5-8,13H2
InChIKeyBBXTYIHAHACVHM-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.24
Rot. Bonds2

About 3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)aniline

3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)aniline (PubChem CID 84777943) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)aniline.

Molecular Properties

Compound Name3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)aniline
PubChem CID84777943
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)aniline
SMILESNc1cccc(CN2CC3CC2CO3)c1
InChIInChI=1S/C12H16N2O/c13-10-3-1-2-9(4-10)6-14-7-12-5-11(14)8-15-12/h1-4,11-12H,5-8,13H2
InChIKeyBBXTYIHAHACVHM-UHFFFAOYSA-N
XLogP1.24
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)aniline?
The IUPAC name of 3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)aniline (CID 84777943) is 3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)aniline.
What is the SMILES notation for 3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)aniline?
The canonical SMILES for 3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)aniline is Nc1cccc(CN2CC3CC2CO3)c1.
What is the InChIKey of 3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)aniline?
The InChIKey is BBXTYIHAHACVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c13-10-3-1-2-9(4-10)6-14-7-12-5-11(14)8-15-12/h1-4,11-12H,5-8,13H2.
What are the key properties of 3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)aniline?
3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)aniline has a molecular weight of 204.27 g/mol, XLogP of 1.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxa-5-azabicyclo[2.2.1]heptan-5-ylmethyl)aniline is sourced from PubChem (CID 84777943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).