2-N-[2-[(3-ethenyl-2-methyl-1-benzofuran-5-yl)amino]phenyl]benzene-1,2-diamine

C23H21N3O — CID 123989126

IUPAC2-N-[2-[(3-ethenyl-2-methyl-1-benzofuran-5-yl)amino]phenyl]benzene-1,2-diamine
SMILESC=Cc1c(C)oc2ccc(Nc3ccccc3Nc3ccccc3N)cc12
InChIInChI=1S/C23H21N3O/c1-3-17-15(2)27-23-13-12-16(14-18(17)23)25-21-10-6-7-11-22(21)26-20-9-5-4-8-19(20)24/h3-14,25-26H,1,24H2,2H3
InChIKeyPDRNOLBNGLWPBT-UHFFFAOYSA-N
MW355.44 g/mol
LogP6.45
Rot. Bonds5

About 2-N-[2-[(3-ethenyl-2-methyl-1-benzofuran-5-yl)amino]phenyl]benzene-1,2-diamine

2-N-[2-[(3-ethenyl-2-methyl-1-benzofuran-5-yl)amino]phenyl]benzene-1,2-diamine (PubChem CID 123989126) has the molecular formula C23H21N3O and a molecular weight of 355.44 g/mol. Its IUPAC name is 2-N-[2-[(3-ethenyl-2-methyl-1-benzofuran-5-yl)amino]phenyl]benzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[2-[(3-ethenyl-2-methyl-1-benzofuran-5-yl)amino]phenyl]benzene-1,2-diamine
PubChem CID123989126
Molecular FormulaC23H21N3O
Molecular Weight355.44 g/mol
Exact Mass355.17
IUPAC Name2-N-[2-[(3-ethenyl-2-methyl-1-benzofuran-5-yl)amino]phenyl]benzene-1,2-diamine
SMILESC=Cc1c(C)oc2ccc(Nc3ccccc3Nc3ccccc3N)cc12
InChIInChI=1S/C23H21N3O/c1-3-17-15(2)27-23-13-12-16(14-18(17)23)25-21-10-6-7-11-22(21)26-20-9-5-4-8-19(20)24/h3-14,25-26H,1,24H2,2H3
InChIKeyPDRNOLBNGLWPBT-UHFFFAOYSA-N
XLogP6.45
TPSA63.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.44
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-[2-[(3-ethenyl-2-methyl-1-benzofuran-5-yl)amino]phenyl]benzene-1,2-diamine?
The IUPAC name of 2-N-[2-[(3-ethenyl-2-methyl-1-benzofuran-5-yl)amino]phenyl]benzene-1,2-diamine (CID 123989126) is 2-N-[2-[(3-ethenyl-2-methyl-1-benzofuran-5-yl)amino]phenyl]benzene-1,2-diamine.
What is the SMILES notation for 2-N-[2-[(3-ethenyl-2-methyl-1-benzofuran-5-yl)amino]phenyl]benzene-1,2-diamine?
The canonical SMILES for 2-N-[2-[(3-ethenyl-2-methyl-1-benzofuran-5-yl)amino]phenyl]benzene-1,2-diamine is C=Cc1c(C)oc2ccc(Nc3ccccc3Nc3ccccc3N)cc12.
What is the InChIKey of 2-N-[2-[(3-ethenyl-2-methyl-1-benzofuran-5-yl)amino]phenyl]benzene-1,2-diamine?
The InChIKey is PDRNOLBNGLWPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O/c1-3-17-15(2)27-23-13-12-16(14-18(17)23)25-21-10-6-7-11-22(21)26-20-9-5-4-8-19(20)24/h3-14,25-26H,1,24H2,2H3.
What are the key properties of 2-N-[2-[(3-ethenyl-2-methyl-1-benzofuran-5-yl)amino]phenyl]benzene-1,2-diamine?
2-N-[2-[(3-ethenyl-2-methyl-1-benzofuran-5-yl)amino]phenyl]benzene-1,2-diamine has a molecular weight of 355.44 g/mol, XLogP of 6.45, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[2-[(3-ethenyl-2-methyl-1-benzofuran-5-yl)amino]phenyl]benzene-1,2-diamine is sourced from PubChem (CID 123989126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).