3,3-bis(2-amino-3,4-dimethylphenyl)-2-benzofuran-1-one

C24H24N2O2 — CID 21226353

IUPAC3,3-bis(2-amino-3,4-dimethylphenyl)-2-benzofuran-1-one
SMILESCc1ccc(C2(c3ccc(C)c(C)c3N)OC(=O)c3ccccc32)c(N)c1C
InChIInChI=1S/C24H24N2O2/c1-13-9-11-19(21(25)15(13)3)24(20-12-10-14(2)16(4)22(20)26)18-8-6-5-7-17(18)23(27)28-24/h5-12H,25-26H2,1-4H3
InChIKeyWOJPSKGMUXMVES-UHFFFAOYSA-N
MW372.47 g/mol
LogP4.55
Rot. Bonds2

About 3,3-bis(2-amino-3,4-dimethylphenyl)-2-benzofuran-1-one

3,3-bis(2-amino-3,4-dimethylphenyl)-2-benzofuran-1-one (PubChem CID 21226353) has the molecular formula C24H24N2O2 and a molecular weight of 372.47 g/mol. Its IUPAC name is 3,3-bis(2-amino-3,4-dimethylphenyl)-2-benzofuran-1-one.

Molecular Properties

Compound Name3,3-bis(2-amino-3,4-dimethylphenyl)-2-benzofuran-1-one
PubChem CID21226353
Molecular FormulaC24H24N2O2
Molecular Weight372.47 g/mol
Exact Mass372.18
IUPAC Name3,3-bis(2-amino-3,4-dimethylphenyl)-2-benzofuran-1-one
SMILESCc1ccc(C2(c3ccc(C)c(C)c3N)OC(=O)c3ccccc32)c(N)c1C
InChIInChI=1S/C24H24N2O2/c1-13-9-11-19(21(25)15(13)3)24(20-12-10-14(2)16(4)22(20)26)18-8-6-5-7-17(18)23(27)28-24/h5-12H,25-26H2,1-4H3
InChIKeyWOJPSKGMUXMVES-UHFFFAOYSA-N
XLogP4.55
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,3-bis(4-amino-2,3-dimethylphenyl)-2-benzofuran-1-one
CID 70116020
3,3-bis(4-amino-3,5-dimethylphenyl)-2-benzofuran-1-one
CID 18624417
3,3-bis(4-hydroxy-2,3-dimethylphenyl)-2-benzofuran-1-one
CID 22946616
CID 175876286
CID 175876286
3,3-bis[2-(dimethylamino)phenyl]-2-benzofuran-1-one
CID 21244010
3-[2,4-bis(dimethylamino)phenyl]-3-[4-(dimethylamino)-2-methylphenyl]-2-benzofuran-1-one
CID 101140245
4',5'-dibromo-3'-(diethylamino)-6'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 58544336
bis(3',6'-bis(dimethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one);ethane
CID 158025143
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N,N-dimethylmethanamine
CID 174621018
(3S)-3-methyl-3-(4-methylnaphthalen-1-yl)-2-benzofuran-1-one
CID 125478546
1'-amino-3'-methylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139650522
3',6'-dihydroxy-4',5'-diiodo-2',7'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 25113374

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(2-amino-3,4-dimethylphenyl)-2-benzofuran-1-one?
The IUPAC name of 3,3-bis(2-amino-3,4-dimethylphenyl)-2-benzofuran-1-one (CID 21226353) is 3,3-bis(2-amino-3,4-dimethylphenyl)-2-benzofuran-1-one.
What is the SMILES notation for 3,3-bis(2-amino-3,4-dimethylphenyl)-2-benzofuran-1-one?
The canonical SMILES for 3,3-bis(2-amino-3,4-dimethylphenyl)-2-benzofuran-1-one is Cc1ccc(C2(c3ccc(C)c(C)c3N)OC(=O)c3ccccc32)c(N)c1C.
What is the InChIKey of 3,3-bis(2-amino-3,4-dimethylphenyl)-2-benzofuran-1-one?
The InChIKey is WOJPSKGMUXMVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O2/c1-13-9-11-19(21(25)15(13)3)24(20-12-10-14(2)16(4)22(20)26)18-8-6-5-7-17(18)23(27)28-24/h5-12H,25-26H2,1-4H3.
What are the key properties of 3,3-bis(2-amino-3,4-dimethylphenyl)-2-benzofuran-1-one?
3,3-bis(2-amino-3,4-dimethylphenyl)-2-benzofuran-1-one has a molecular weight of 372.47 g/mol, XLogP of 4.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(2-amino-3,4-dimethylphenyl)-2-benzofuran-1-one is sourced from PubChem (CID 21226353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).