4-[(2,2-dimethyl-3H-1-benzofuran-5-yl)oxy]aniline

C16H17NO2 — CID 14011462

IUPAC4-[(2,2-dimethyl-3H-1-benzofuran-5-yl)oxy]aniline
SMILESCC1(C)Cc2cc(Oc3ccc(N)cc3)ccc2O1
InChIInChI=1S/C16H17NO2/c1-16(2)10-11-9-14(7-8-15(11)19-16)18-13-5-3-12(17)4-6-13/h3-9H,10,17H2,1-2H3
InChIKeyNGCQXGVUCFQADX-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.77
Rot. Bonds2

About 4-[(2,2-dimethyl-3H-1-benzofuran-5-yl)oxy]aniline

4-[(2,2-dimethyl-3H-1-benzofuran-5-yl)oxy]aniline (PubChem CID 14011462) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 4-[(2,2-dimethyl-3H-1-benzofuran-5-yl)oxy]aniline.

Molecular Properties

Compound Name4-[(2,2-dimethyl-3H-1-benzofuran-5-yl)oxy]aniline
PubChem CID14011462
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name4-[(2,2-dimethyl-3H-1-benzofuran-5-yl)oxy]aniline
SMILESCC1(C)Cc2cc(Oc3ccc(N)cc3)ccc2O1
InChIInChI=1S/C16H17NO2/c1-16(2)10-11-9-14(7-8-15(11)19-16)18-13-5-3-12(17)4-6-13/h3-9H,10,17H2,1-2H3
InChIKeyNGCQXGVUCFQADX-UHFFFAOYSA-N
XLogP3.77
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethyl-3H-1-benzofuran-5-yl)oxy]aniline?
The IUPAC name of 4-[(2,2-dimethyl-3H-1-benzofuran-5-yl)oxy]aniline (CID 14011462) is 4-[(2,2-dimethyl-3H-1-benzofuran-5-yl)oxy]aniline.
What is the SMILES notation for 4-[(2,2-dimethyl-3H-1-benzofuran-5-yl)oxy]aniline?
The canonical SMILES for 4-[(2,2-dimethyl-3H-1-benzofuran-5-yl)oxy]aniline is CC1(C)Cc2cc(Oc3ccc(N)cc3)ccc2O1.
What is the InChIKey of 4-[(2,2-dimethyl-3H-1-benzofuran-5-yl)oxy]aniline?
The InChIKey is NGCQXGVUCFQADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c1-16(2)10-11-9-14(7-8-15(11)19-16)18-13-5-3-12(17)4-6-13/h3-9H,10,17H2,1-2H3.
What are the key properties of 4-[(2,2-dimethyl-3H-1-benzofuran-5-yl)oxy]aniline?
4-[(2,2-dimethyl-3H-1-benzofuran-5-yl)oxy]aniline has a molecular weight of 255.32 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethyl-3H-1-benzofuran-5-yl)oxy]aniline is sourced from PubChem (CID 14011462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).