2-methoxy-5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)aniline

C13H19N3O — CID 171062930

IUPAC2-methoxy-5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)aniline
SMILESCOc1ccc(N2CC3CC2CN3C)cc1N
InChIInChI=1S/C13H19N3O/c1-15-7-11-5-10(15)8-16(11)9-3-4-13(17-2)12(14)6-9/h3-4,6,10-11H,5,7-8,14H2,1-2H3
InChIKeyWZERZUWWLKALNB-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.17
Rot. Bonds2

About 2-methoxy-5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)aniline

2-methoxy-5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)aniline (PubChem CID 171062930) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-methoxy-5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)aniline.

Molecular Properties

Compound Name2-methoxy-5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)aniline
PubChem CID171062930
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name2-methoxy-5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)aniline
SMILESCOc1ccc(N2CC3CC2CN3C)cc1N
InChIInChI=1S/C13H19N3O/c1-15-7-11-5-10(15)8-16(11)9-3-4-13(17-2)12(14)6-9/h3-4,6,10-11H,5,7-8,14H2,1-2H3
InChIKeyWZERZUWWLKALNB-UHFFFAOYSA-N
XLogP1.17
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)aniline?
The IUPAC name of 2-methoxy-5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)aniline (CID 171062930) is 2-methoxy-5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)aniline.
What is the SMILES notation for 2-methoxy-5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)aniline?
The canonical SMILES for 2-methoxy-5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)aniline is COc1ccc(N2CC3CC2CN3C)cc1N.
What is the InChIKey of 2-methoxy-5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)aniline?
The InChIKey is WZERZUWWLKALNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-15-7-11-5-10(15)8-16(11)9-3-4-13(17-2)12(14)6-9/h3-4,6,10-11H,5,7-8,14H2,1-2H3.
What are the key properties of 2-methoxy-5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)aniline?
2-methoxy-5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)aniline has a molecular weight of 233.31 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)aniline is sourced from PubChem (CID 171062930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).