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

C14H20N2O2 — CID 81150460

IUPAC3-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline
SMILESCOc1cc(N)cc(CN2CC3CCC(C2)O3)c1
InChIInChI=1S/C14H20N2O2/c1-17-14-5-10(4-11(15)6-14)7-16-8-12-2-3-13(9-16)18-12/h4-6,12-13H,2-3,7-9,15H2,1H3
InChIKeyBIMPYAZKXGXDOX-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.64
Rot. Bonds3

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

3-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline (PubChem CID 81150460) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 3-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline.

Molecular Properties

Compound Name3-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline
PubChem CID81150460
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name3-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline
SMILESCOc1cc(N)cc(CN2CC3CCC(C2)O3)c1
InChIInChI=1S/C14H20N2O2/c1-17-14-5-10(4-11(15)6-14)7-16-8-12-2-3-13(9-16)18-12/h4-6,12-13H,2-3,7-9,15H2,1H3
InChIKeyBIMPYAZKXGXDOX-UHFFFAOYSA-N
XLogP1.64
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline?
The IUPAC name of 3-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline (CID 81150460) is 3-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline.
What is the SMILES notation for 3-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline?
The canonical SMILES for 3-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline is COc1cc(N)cc(CN2CC3CCC(C2)O3)c1.
What is the InChIKey of 3-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline?
The InChIKey is BIMPYAZKXGXDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-17-14-5-10(4-11(15)6-14)7-16-8-12-2-3-13(9-16)18-12/h4-6,12-13H,2-3,7-9,15H2,1H3.
What are the key properties of 3-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline?
3-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline has a molecular weight of 248.33 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)aniline is sourced from PubChem (CID 81150460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).