3-(2-bromophenyl)-5,7-ditert-butyl-1-benzofuran-2-amine

C22H26BrNO — CID 21133201

IUPAC3-(2-bromophenyl)-5,7-ditert-butyl-1-benzofuran-2-amine
SMILESCC(C)(C)c1cc(C(C)(C)C)c2oc(N)c(-c3ccccc3Br)c2c1
InChIInChI=1S/C22H26BrNO/c1-21(2,3)13-11-15-18(14-9-7-8-10-17(14)23)20(24)25-19(15)16(12-13)22(4,5)6/h7-12H,24H2,1-6H3
InChIKeyHSXXGRQEJOJEPI-UHFFFAOYSA-N
MW400.36 g/mol
LogP7.04
Rot. Bonds1

About 3-(2-bromophenyl)-5,7-ditert-butyl-1-benzofuran-2-amine

3-(2-bromophenyl)-5,7-ditert-butyl-1-benzofuran-2-amine (PubChem CID 21133201) has the molecular formula C22H26BrNO and a molecular weight of 400.36 g/mol. Its IUPAC name is 3-(2-bromophenyl)-5,7-ditert-butyl-1-benzofuran-2-amine.

Molecular Properties

Compound Name3-(2-bromophenyl)-5,7-ditert-butyl-1-benzofuran-2-amine
PubChem CID21133201
Molecular FormulaC22H26BrNO
Molecular Weight400.36 g/mol
Exact Mass399.12
IUPAC Name3-(2-bromophenyl)-5,7-ditert-butyl-1-benzofuran-2-amine
SMILESCC(C)(C)c1cc(C(C)(C)C)c2oc(N)c(-c3ccccc3Br)c2c1
InChIInChI=1S/C22H26BrNO/c1-21(2,3)13-11-15-18(14-9-7-8-10-17(14)23)20(24)25-19(15)16(12-13)22(4,5)6/h7-12H,24H2,1-6H3
InChIKeyHSXXGRQEJOJEPI-UHFFFAOYSA-N
XLogP7.04
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.36
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5,7-ditert-butyl-3-phenyl-1-benzofuran-2-amine
CID 11393088
1-bromo-2-(2-bromophenyl)-3-tert-butylbenzene
CID 19867481
2,4-ditert-butyl-6-(4-methylphenyl)dibenzofuran
CID 176635328
6,8,21,23-tetratert-butyl-12,27-diphenyl-4,19-dioxa-14,29-diazaoctacyclo[14.14.0.02,14.03,11.05,10.017,29.018,26.020,25]triaconta-1,3(11),5(10),6,8,12,16,18(26),20(25),21,23,27-dodecaene-15,30-dione
CID 118604808
1-(5,7-ditert-butyl-3-methyl-1-benzofuran-2-yl)ethanamine
CID 43332526
3-(5,7-ditert-butyl-2-hydroxy-1-benzofuran-3-yl)indol-2-one
CID 135467138
2,4-diphenyl-6-[2-(4,6,8-tritert-butyl-3,4-dihydrodibenzofuran-1-yl)phenyl]-1,3,5-triazine
CID 177242592
6,8-ditert-butyl-N-dibenzofuran-1-yl-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-1-amine
CID 176751144
2,3-ditert-butyltetraphenylene
CID 166497085
6,8-ditert-butyl-N-(9,9-dimethylfluoren-2-yl)-N-(9,9-dimethylfluoren-4-yl)dibenzofuran-2-amine
CID 176751163
4-phenyl-2-[3-(2,6,8-tritert-butyldibenzofuran-4-yl)phenyl]quinazoline
CID 177242586
6-bromo-7-(2-bromophenyl)-14,21-ditert-butylhexacyclo[10.10.2.02,11.04,9.016,24.019,23]tetracosa-1(23),2(11),3,5,7,9,12(24),13,15,17,19,21-dodecaene
CID 132819532

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-5,7-ditert-butyl-1-benzofuran-2-amine?
The IUPAC name of 3-(2-bromophenyl)-5,7-ditert-butyl-1-benzofuran-2-amine (CID 21133201) is 3-(2-bromophenyl)-5,7-ditert-butyl-1-benzofuran-2-amine.
What is the SMILES notation for 3-(2-bromophenyl)-5,7-ditert-butyl-1-benzofuran-2-amine?
The canonical SMILES for 3-(2-bromophenyl)-5,7-ditert-butyl-1-benzofuran-2-amine is CC(C)(C)c1cc(C(C)(C)C)c2oc(N)c(-c3ccccc3Br)c2c1.
What is the InChIKey of 3-(2-bromophenyl)-5,7-ditert-butyl-1-benzofuran-2-amine?
The InChIKey is HSXXGRQEJOJEPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrNO/c1-21(2,3)13-11-15-18(14-9-7-8-10-17(14)23)20(24)25-19(15)16(12-13)22(4,5)6/h7-12H,24H2,1-6H3.
What are the key properties of 3-(2-bromophenyl)-5,7-ditert-butyl-1-benzofuran-2-amine?
3-(2-bromophenyl)-5,7-ditert-butyl-1-benzofuran-2-amine has a molecular weight of 400.36 g/mol, XLogP of 7.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-5,7-ditert-butyl-1-benzofuran-2-amine is sourced from PubChem (CID 21133201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).