4-(5-iodo-1-benzofuran-2-yl)-N,N-dimethylaniline

C16H14INO — CID 78075781

IUPAC4-(5-iodo-1-benzofuran-2-yl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2cc3cc(I)ccc3o2)cc1
InChIInChI=1S/C16H14INO/c1-18(2)14-6-3-11(4-7-14)16-10-12-9-13(17)5-8-15(12)19-16/h3-10H,1-2H3
InChIKeyXHGHCGPWSCLUGT-UHFFFAOYSA-N
MW363.20 g/mol
LogP4.77
Rot. Bonds2

About 4-(5-iodo-1-benzofuran-2-yl)-N,N-dimethylaniline

4-(5-iodo-1-benzofuran-2-yl)-N,N-dimethylaniline (PubChem CID 78075781) has the molecular formula C16H14INO and a molecular weight of 363.20 g/mol. Its IUPAC name is 4-(5-iodo-1-benzofuran-2-yl)-N,N-dimethylaniline.

Molecular Properties

Compound Name4-(5-iodo-1-benzofuran-2-yl)-N,N-dimethylaniline
PubChem CID78075781
Molecular FormulaC16H14INO
Molecular Weight363.20 g/mol
Exact Mass363.01
IUPAC Name4-(5-iodo-1-benzofuran-2-yl)-N,N-dimethylaniline
SMILESCN(C)c1ccc(-c2cc3cc(I)ccc3o2)cc1
InChIInChI=1S/C16H14INO/c1-18(2)14-6-3-11(4-7-14)16-10-12-9-13(17)5-8-15(12)19-16/h3-10H,1-2H3
InChIKeyXHGHCGPWSCLUGT-UHFFFAOYSA-N
XLogP4.77
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.20
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(5-iodo-1-benzofuran-2-yl)-N,N-dimethylaniline?
The IUPAC name of 4-(5-iodo-1-benzofuran-2-yl)-N,N-dimethylaniline (CID 78075781) is 4-(5-iodo-1-benzofuran-2-yl)-N,N-dimethylaniline.
What is the SMILES notation for 4-(5-iodo-1-benzofuran-2-yl)-N,N-dimethylaniline?
The canonical SMILES for 4-(5-iodo-1-benzofuran-2-yl)-N,N-dimethylaniline is CN(C)c1ccc(-c2cc3cc(I)ccc3o2)cc1.
What is the InChIKey of 4-(5-iodo-1-benzofuran-2-yl)-N,N-dimethylaniline?
The InChIKey is XHGHCGPWSCLUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14INO/c1-18(2)14-6-3-11(4-7-14)16-10-12-9-13(17)5-8-15(12)19-16/h3-10H,1-2H3.
What are the key properties of 4-(5-iodo-1-benzofuran-2-yl)-N,N-dimethylaniline?
4-(5-iodo-1-benzofuran-2-yl)-N,N-dimethylaniline has a molecular weight of 363.20 g/mol, XLogP of 4.77, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-iodo-1-benzofuran-2-yl)-N,N-dimethylaniline is sourced from PubChem (CID 78075781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).