2-methoxy-4-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)aniline

C13H19N3O2 — CID 59291126

IUPAC2-methoxy-4-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)aniline
SMILESCOc1cc(N2CC3CNCC(C2)O3)ccc1N
InChIInChI=1S/C13H19N3O2/c1-17-13-4-9(2-3-12(13)14)16-7-10-5-15-6-11(8-16)18-10/h2-4,10-11,15H,5-8,14H2,1H3
InChIKeyYVOBXEJFINSQLN-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.45
Rot. Bonds2

About 2-methoxy-4-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)aniline

2-methoxy-4-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)aniline (PubChem CID 59291126) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-methoxy-4-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)aniline.

Molecular Properties

Compound Name2-methoxy-4-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)aniline
PubChem CID59291126
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name2-methoxy-4-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)aniline
SMILESCOc1cc(N2CC3CNCC(C2)O3)ccc1N
InChIInChI=1S/C13H19N3O2/c1-17-13-4-9(2-3-12(13)14)16-7-10-5-15-6-11(8-16)18-10/h2-4,10-11,15H,5-8,14H2,1H3
InChIKeyYVOBXEJFINSQLN-UHFFFAOYSA-N
XLogP0.45
TPSA59.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)aniline?
The IUPAC name of 2-methoxy-4-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)aniline (CID 59291126) is 2-methoxy-4-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)aniline.
What is the SMILES notation for 2-methoxy-4-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)aniline?
The canonical SMILES for 2-methoxy-4-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)aniline is COc1cc(N2CC3CNCC(C2)O3)ccc1N.
What is the InChIKey of 2-methoxy-4-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)aniline?
The InChIKey is YVOBXEJFINSQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-17-13-4-9(2-3-12(13)14)16-7-10-5-15-6-11(8-16)18-10/h2-4,10-11,15H,5-8,14H2,1H3.
What are the key properties of 2-methoxy-4-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)aniline?
2-methoxy-4-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)aniline has a molecular weight of 249.31 g/mol, XLogP of 0.45, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-(9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl)aniline is sourced from PubChem (CID 59291126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).