5-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-3-amine

C23H24N2O2 — CID 16749217

IUPAC5-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-3-amine
SMILESCC(C)(C)c1ccc(-c2cncc(Nc3ccc4c(c3)OCCO4)c2)cc1
InChIInChI=1S/C23H24N2O2/c1-23(2,3)18-6-4-16(5-7-18)17-12-20(15-24-14-17)25-19-8-9-21-22(13-19)27-11-10-26-21/h4-9,12-15,25H,10-11H2,1-3H3
InChIKeyBEASIIHSNRSTND-UHFFFAOYSA-N
MW360.46 g/mol
LogP5.56
Rot. Bonds3

About 5-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-3-amine

5-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-3-amine (PubChem CID 16749217) has the molecular formula C23H24N2O2 and a molecular weight of 360.46 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-3-amine.

Molecular Properties

Compound Name5-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-3-amine
PubChem CID16749217
Molecular FormulaC23H24N2O2
Molecular Weight360.46 g/mol
Exact Mass360.18
IUPAC Name5-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-3-amine
SMILESCC(C)(C)c1ccc(-c2cncc(Nc3ccc4c(c3)OCCO4)c2)cc1
InChIInChI=1S/C23H24N2O2/c1-23(2,3)18-6-4-16(5-7-18)17-12-20(15-24-14-17)25-19-8-9-21-22(13-19)27-11-10-26-21/h4-9,12-15,25H,10-11H2,1-3H3
InChIKeyBEASIIHSNRSTND-UHFFFAOYSA-N
XLogP5.56
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.46
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-3-amine?
The IUPAC name of 5-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-3-amine (CID 16749217) is 5-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-3-amine.
What is the SMILES notation for 5-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-3-amine?
The canonical SMILES for 5-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-3-amine is CC(C)(C)c1ccc(-c2cncc(Nc3ccc4c(c3)OCCO4)c2)cc1.
What is the InChIKey of 5-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-3-amine?
The InChIKey is BEASIIHSNRSTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O2/c1-23(2,3)18-6-4-16(5-7-18)17-12-20(15-24-14-17)25-19-8-9-21-22(13-19)27-11-10-26-21/h4-9,12-15,25H,10-11H2,1-3H3.
What are the key properties of 5-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-3-amine?
5-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-3-amine has a molecular weight of 360.46 g/mol, XLogP of 5.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridin-3-amine is sourced from PubChem (CID 16749217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).