3-(4-aminophenyl)-2-methyl-6,7-dioxabicyclo[3.2.1]octa-1,3,5(8)-trien-8-amine

C13H12N2O2 — CID 141013280

IUPAC3-(4-aminophenyl)-2-methyl-6,7-dioxabicyclo[3.2.1]octa-1,3,5(8)-trien-8-amine
SMILESCc1c(-c2ccc(N)cc2)cc2c(N)c1OO2
InChIInChI=1S/C13H12N2O2/c1-7-10(8-2-4-9(14)5-3-8)6-11-12(15)13(7)17-16-11/h2-6H,14-15H2,1H3
InChIKeyFZSKYAUUFIWYRB-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.51
Rot. Bonds1

About 3-(4-aminophenyl)-2-methyl-6,7-dioxabicyclo[3.2.1]octa-1,3,5(8)-trien-8-amine

3-(4-aminophenyl)-2-methyl-6,7-dioxabicyclo[3.2.1]octa-1,3,5(8)-trien-8-amine (PubChem CID 141013280) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 3-(4-aminophenyl)-2-methyl-6,7-dioxabicyclo[3.2.1]octa-1,3,5(8)-trien-8-amine.

Molecular Properties

Compound Name3-(4-aminophenyl)-2-methyl-6,7-dioxabicyclo[3.2.1]octa-1,3,5(8)-trien-8-amine
PubChem CID141013280
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Name3-(4-aminophenyl)-2-methyl-6,7-dioxabicyclo[3.2.1]octa-1,3,5(8)-trien-8-amine
SMILESCc1c(-c2ccc(N)cc2)cc2c(N)c1OO2
InChIInChI=1S/C13H12N2O2/c1-7-10(8-2-4-9(14)5-3-8)6-11-12(15)13(7)17-16-11/h2-6H,14-15H2,1H3
InChIKeyFZSKYAUUFIWYRB-UHFFFAOYSA-N
XLogP2.51
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-2-methyl-6,7-dioxabicyclo[3.2.1]octa-1,3,5(8)-trien-8-amine?
The IUPAC name of 3-(4-aminophenyl)-2-methyl-6,7-dioxabicyclo[3.2.1]octa-1,3,5(8)-trien-8-amine (CID 141013280) is 3-(4-aminophenyl)-2-methyl-6,7-dioxabicyclo[3.2.1]octa-1,3,5(8)-trien-8-amine.
What is the SMILES notation for 3-(4-aminophenyl)-2-methyl-6,7-dioxabicyclo[3.2.1]octa-1,3,5(8)-trien-8-amine?
The canonical SMILES for 3-(4-aminophenyl)-2-methyl-6,7-dioxabicyclo[3.2.1]octa-1,3,5(8)-trien-8-amine is Cc1c(-c2ccc(N)cc2)cc2c(N)c1OO2.
What is the InChIKey of 3-(4-aminophenyl)-2-methyl-6,7-dioxabicyclo[3.2.1]octa-1,3,5(8)-trien-8-amine?
The InChIKey is FZSKYAUUFIWYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-7-10(8-2-4-9(14)5-3-8)6-11-12(15)13(7)17-16-11/h2-6H,14-15H2,1H3.
What are the key properties of 3-(4-aminophenyl)-2-methyl-6,7-dioxabicyclo[3.2.1]octa-1,3,5(8)-trien-8-amine?
3-(4-aminophenyl)-2-methyl-6,7-dioxabicyclo[3.2.1]octa-1,3,5(8)-trien-8-amine has a molecular weight of 228.25 g/mol, XLogP of 2.51, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-2-methyl-6,7-dioxabicyclo[3.2.1]octa-1,3,5(8)-trien-8-amine is sourced from PubChem (CID 141013280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).