2-methyl-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline

C13H18N2O — CID 66392486

IUPAC2-methyl-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline
SMILESCc1ccc(N2CC3CCC(C2)O3)cc1N
InChIInChI=1S/C13H18N2O/c1-9-2-3-10(6-13(9)14)15-7-11-4-5-12(8-15)16-11/h2-3,6,11-12H,4-5,7-8,14H2,1H3
InChIKeyDJLINOARECKQEJ-UHFFFAOYSA-N
MW218.30 g/mol
LogP1.94
Rot. Bonds1

About 2-methyl-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline

2-methyl-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline (PubChem CID 66392486) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 2-methyl-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline.

Molecular Properties

Compound Name2-methyl-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline
PubChem CID66392486
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name2-methyl-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline
SMILESCc1ccc(N2CC3CCC(C2)O3)cc1N
InChIInChI=1S/C13H18N2O/c1-9-2-3-10(6-13(9)14)15-7-11-4-5-12(8-15)16-11/h2-3,6,11-12H,4-5,7-8,14H2,1H3
InChIKeyDJLINOARECKQEJ-UHFFFAOYSA-N
XLogP1.94
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 51.94
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 2-methyl-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline?
The IUPAC name of 2-methyl-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline (CID 66392486) is 2-methyl-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline.
What is the SMILES notation for 2-methyl-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline?
The canonical SMILES for 2-methyl-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline is Cc1ccc(N2CC3CCC(C2)O3)cc1N.
What is the InChIKey of 2-methyl-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline?
The InChIKey is DJLINOARECKQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c1-9-2-3-10(6-13(9)14)15-7-11-4-5-12(8-15)16-11/h2-3,6,11-12H,4-5,7-8,14H2,1H3.
What are the key properties of 2-methyl-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline?
2-methyl-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline has a molecular weight of 218.30 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)aniline is sourced from PubChem (CID 66392486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).