3-(2,2-dimethyl-3H-1-benzofuran-5-yl)aniline

C16H17NO — CID 62324887

IUPAC3-(2,2-dimethyl-3H-1-benzofuran-5-yl)aniline
SMILESCC1(C)Cc2cc(-c3cccc(N)c3)ccc2O1
InChIInChI=1S/C16H17NO/c1-16(2)10-13-8-12(6-7-15(13)18-16)11-4-3-5-14(17)9-11/h3-9H,10,17H2,1-2H3
InChIKeyTZKHHHBANDXHKL-UHFFFAOYSA-N
MW239.32 g/mol
LogP3.65
Rot. Bonds1

About 3-(2,2-dimethyl-3H-1-benzofuran-5-yl)aniline

3-(2,2-dimethyl-3H-1-benzofuran-5-yl)aniline (PubChem CID 62324887) has the molecular formula C16H17NO and a molecular weight of 239.32 g/mol. Its IUPAC name is 3-(2,2-dimethyl-3H-1-benzofuran-5-yl)aniline.

Molecular Properties

Compound Name3-(2,2-dimethyl-3H-1-benzofuran-5-yl)aniline
PubChem CID62324887
Molecular FormulaC16H17NO
Molecular Weight239.32 g/mol
Exact Mass239.13
IUPAC Name3-(2,2-dimethyl-3H-1-benzofuran-5-yl)aniline
SMILESCC1(C)Cc2cc(-c3cccc(N)c3)ccc2O1
InChIInChI=1S/C16H17NO/c1-16(2)10-13-8-12(6-7-15(13)18-16)11-4-3-5-14(17)9-11/h3-9H,10,17H2,1-2H3
InChIKeyTZKHHHBANDXHKL-UHFFFAOYSA-N
XLogP3.65
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-3H-1-benzofuran-5-yl)aniline?
The IUPAC name of 3-(2,2-dimethyl-3H-1-benzofuran-5-yl)aniline (CID 62324887) is 3-(2,2-dimethyl-3H-1-benzofuran-5-yl)aniline.
What is the SMILES notation for 3-(2,2-dimethyl-3H-1-benzofuran-5-yl)aniline?
The canonical SMILES for 3-(2,2-dimethyl-3H-1-benzofuran-5-yl)aniline is CC1(C)Cc2cc(-c3cccc(N)c3)ccc2O1.
What is the InChIKey of 3-(2,2-dimethyl-3H-1-benzofuran-5-yl)aniline?
The InChIKey is TZKHHHBANDXHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO/c1-16(2)10-13-8-12(6-7-15(13)18-16)11-4-3-5-14(17)9-11/h3-9H,10,17H2,1-2H3.
What are the key properties of 3-(2,2-dimethyl-3H-1-benzofuran-5-yl)aniline?
3-(2,2-dimethyl-3H-1-benzofuran-5-yl)aniline has a molecular weight of 239.32 g/mol, XLogP of 3.65, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-3H-1-benzofuran-5-yl)aniline is sourced from PubChem (CID 62324887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).