5,7-ditert-butyl-3-phenyl-1-benzofuran-2-amine

C22H27NO — CID 11393088

IUPAC5,7-ditert-butyl-3-phenyl-1-benzofuran-2-amine
SMILESCC(C)(C)c1cc(C(C)(C)C)c2oc(N)c(-c3ccccc3)c2c1
InChIInChI=1S/C22H27NO/c1-21(2,3)15-12-16-18(14-10-8-7-9-11-14)20(23)24-19(16)17(13-15)22(4,5)6/h7-13H,23H2,1-6H3
InChIKeyFXACNRGIHVMMQE-UHFFFAOYSA-N
MW321.46 g/mol
LogP6.28
Rot. Bonds1

About 5,7-ditert-butyl-3-phenyl-1-benzofuran-2-amine

5,7-ditert-butyl-3-phenyl-1-benzofuran-2-amine (PubChem CID 11393088) has the molecular formula C22H27NO and a molecular weight of 321.46 g/mol. Its IUPAC name is 5,7-ditert-butyl-3-phenyl-1-benzofuran-2-amine.

Molecular Properties

Compound Name5,7-ditert-butyl-3-phenyl-1-benzofuran-2-amine
PubChem CID11393088
Molecular FormulaC22H27NO
Molecular Weight321.46 g/mol
Exact Mass321.21
IUPAC Name5,7-ditert-butyl-3-phenyl-1-benzofuran-2-amine
SMILESCC(C)(C)c1cc(C(C)(C)C)c2oc(N)c(-c3ccccc3)c2c1
InChIInChI=1S/C22H27NO/c1-21(2,3)15-12-16-18(14-10-8-7-9-11-14)20(23)24-19(16)17(13-15)22(4,5)6/h7-13H,23H2,1-6H3
InChIKeyFXACNRGIHVMMQE-UHFFFAOYSA-N
XLogP6.28
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.46
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5,7-ditert-butyl-3-phenyl-1-benzofuran-2-amine?
The IUPAC name of 5,7-ditert-butyl-3-phenyl-1-benzofuran-2-amine (CID 11393088) is 5,7-ditert-butyl-3-phenyl-1-benzofuran-2-amine.
What is the SMILES notation for 5,7-ditert-butyl-3-phenyl-1-benzofuran-2-amine?
The canonical SMILES for 5,7-ditert-butyl-3-phenyl-1-benzofuran-2-amine is CC(C)(C)c1cc(C(C)(C)C)c2oc(N)c(-c3ccccc3)c2c1.
What is the InChIKey of 5,7-ditert-butyl-3-phenyl-1-benzofuran-2-amine?
The InChIKey is FXACNRGIHVMMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO/c1-21(2,3)15-12-16-18(14-10-8-7-9-11-14)20(23)24-19(16)17(13-15)22(4,5)6/h7-13H,23H2,1-6H3.
What are the key properties of 5,7-ditert-butyl-3-phenyl-1-benzofuran-2-amine?
5,7-ditert-butyl-3-phenyl-1-benzofuran-2-amine has a molecular weight of 321.46 g/mol, XLogP of 6.28, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-ditert-butyl-3-phenyl-1-benzofuran-2-amine is sourced from PubChem (CID 11393088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).