5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylaniline;6-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine

C34H34N2O6 — CID 91174894

IUPAC5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylaniline;6-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine
SMILESCc1ccc(/C=C/c2ccc3c(c2)OCCO3)cc1[N+](=O)[O-].Cc1ccc(CCc2ccc3c(c2)OCCO3)cc1N
InChIInChI=1S/C17H15NO4.C17H19NO2/c1-12-2-3-13(10-15(12)18(19)20)4-5-14-6-7-16-17(11-14)22-9-8-21-16;1-12-2-3-13(10-15(12)18)4-5-14-6-7-16-17(11-14)20-9-8-19-16/h2-7,10-11H,8-9H2,1H3;2-3,6-7,10-11H,4-5,8-9,18H2,1H3/b5-4+;
InChIKeyRSOZKSZCHYRAFA-FXRZFVDSSA-N
MW566.65 g/mol
LogP6.98
Rot. Bonds6

About 5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylaniline;6-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine

5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylaniline;6-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine (PubChem CID 91174894) has the molecular formula C34H34N2O6 and a molecular weight of 566.65 g/mol. Its IUPAC name is 5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylaniline;6-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylaniline;6-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine
PubChem CID91174894
Molecular FormulaC34H34N2O6
Molecular Weight566.65 g/mol
Exact Mass566.24
IUPAC Name5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylaniline;6-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine
SMILESCc1ccc(/C=C/c2ccc3c(c2)OCCO3)cc1[N+](=O)[O-].Cc1ccc(CCc2ccc3c(c2)OCCO3)cc1N
InChIInChI=1S/C17H15NO4.C17H19NO2/c1-12-2-3-13(10-15(12)18(19)20)4-5-14-6-7-16-17(11-14)22-9-8-21-16;1-12-2-3-13(10-15(12)18)4-5-14-6-7-16-17(11-14)20-9-8-19-16/h2-7,10-11H,8-9H2,1H3;2-3,6-7,10-11H,4-5,8-9,18H2,1H3/b5-4+;
InChIKeyRSOZKSZCHYRAFA-FXRZFVDSSA-N
XLogP6.98
TPSA106.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.65
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylaniline;6-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylaniline;6-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine (CID 91174894) is 5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylaniline;6-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylaniline;6-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylaniline;6-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine is Cc1ccc(/C=C/c2ccc3c(c2)OCCO3)cc1[N+](=O)[O-].Cc1ccc(CCc2ccc3c(c2)OCCO3)cc1N.
What is the InChIKey of 5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylaniline;6-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine?
The InChIKey is RSOZKSZCHYRAFA-FXRZFVDSSA-N. The full InChI is InChI=1S/C17H15NO4.C17H19NO2/c1-12-2-3-13(10-15(12)18(19)20)4-5-14-6-7-16-17(11-14)22-9-8-21-16;1-12-2-3-13(10-15(12)18)4-5-14-6-7-16-17(11-14)20-9-8-19-16/h2-7,10-11H,8-9H2,1H3;2-3,6-7,10-11H,4-5,8-9,18H2,1H3/b5-4+;.
What are the key properties of 5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylaniline;6-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine?
5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylaniline;6-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine has a molecular weight of 566.65 g/mol, XLogP of 6.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-methylaniline;6-[(E)-2-(4-methyl-3-nitrophenyl)ethenyl]-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 91174894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).