1-[4-(3-aminophenyl)phenyl]-1-[3-(dimethylamino)propyl]-3H-2-benzofuran-5-carbonitrile

C26H27N3O — CID 72793616

IUPAC1-[4-(3-aminophenyl)phenyl]-1-[3-(dimethylamino)propyl]-3H-2-benzofuran-5-carbonitrile
SMILESCN(C)CCCC1(c2ccc(-c3cccc(N)c3)cc2)OCc2cc(C#N)ccc21
InChIInChI=1S/C26H27N3O/c1-29(2)14-4-13-26(25-12-7-19(17-27)15-22(25)18-30-26)23-10-8-20(9-11-23)21-5-3-6-24(28)16-21/h3,5-12,15-16H,4,13-14,18,28H2,1-2H3
InChIKeyKYTQAVGDACLQQL-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.92
Rot. Bonds6

About 1-[4-(3-aminophenyl)phenyl]-1-[3-(dimethylamino)propyl]-3H-2-benzofuran-5-carbonitrile

1-[4-(3-aminophenyl)phenyl]-1-[3-(dimethylamino)propyl]-3H-2-benzofuran-5-carbonitrile (PubChem CID 72793616) has the molecular formula C26H27N3O and a molecular weight of 397.52 g/mol. Its IUPAC name is 1-[4-(3-aminophenyl)phenyl]-1-[3-(dimethylamino)propyl]-3H-2-benzofuran-5-carbonitrile.

Molecular Properties

Compound Name1-[4-(3-aminophenyl)phenyl]-1-[3-(dimethylamino)propyl]-3H-2-benzofuran-5-carbonitrile
PubChem CID72793616
Molecular FormulaC26H27N3O
Molecular Weight397.52 g/mol
Exact Mass397.22
IUPAC Name1-[4-(3-aminophenyl)phenyl]-1-[3-(dimethylamino)propyl]-3H-2-benzofuran-5-carbonitrile
SMILESCN(C)CCCC1(c2ccc(-c3cccc(N)c3)cc2)OCc2cc(C#N)ccc21
InChIInChI=1S/C26H27N3O/c1-29(2)14-4-13-26(25-12-7-19(17-27)15-22(25)18-30-26)23-10-8-20(9-11-23)21-5-3-6-24(28)16-21/h3,5-12,15-16H,4,13-14,18,28H2,1-2H3
InChIKeyKYTQAVGDACLQQL-UHFFFAOYSA-N
XLogP4.92
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.92
H-Bond Donors ≤ 51
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 1-[4-(3-aminophenyl)phenyl]-1-[3-(dimethylamino)propyl]-3H-2-benzofuran-5-carbonitrile?
The IUPAC name of 1-[4-(3-aminophenyl)phenyl]-1-[3-(dimethylamino)propyl]-3H-2-benzofuran-5-carbonitrile (CID 72793616) is 1-[4-(3-aminophenyl)phenyl]-1-[3-(dimethylamino)propyl]-3H-2-benzofuran-5-carbonitrile.
What is the SMILES notation for 1-[4-(3-aminophenyl)phenyl]-1-[3-(dimethylamino)propyl]-3H-2-benzofuran-5-carbonitrile?
The canonical SMILES for 1-[4-(3-aminophenyl)phenyl]-1-[3-(dimethylamino)propyl]-3H-2-benzofuran-5-carbonitrile is CN(C)CCCC1(c2ccc(-c3cccc(N)c3)cc2)OCc2cc(C#N)ccc21.
What is the InChIKey of 1-[4-(3-aminophenyl)phenyl]-1-[3-(dimethylamino)propyl]-3H-2-benzofuran-5-carbonitrile?
The InChIKey is KYTQAVGDACLQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O/c1-29(2)14-4-13-26(25-12-7-19(17-27)15-22(25)18-30-26)23-10-8-20(9-11-23)21-5-3-6-24(28)16-21/h3,5-12,15-16H,4,13-14,18,28H2,1-2H3.
What are the key properties of 1-[4-(3-aminophenyl)phenyl]-1-[3-(dimethylamino)propyl]-3H-2-benzofuran-5-carbonitrile?
1-[4-(3-aminophenyl)phenyl]-1-[3-(dimethylamino)propyl]-3H-2-benzofuran-5-carbonitrile has a molecular weight of 397.52 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-aminophenyl)phenyl]-1-[3-(dimethylamino)propyl]-3H-2-benzofuran-5-carbonitrile is sourced from PubChem (CID 72793616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).