5-tert-butyl-2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)aniline

C19H21N3O2 — CID 70651038

IUPAC5-tert-butyl-2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)aniline
SMILESCC(C)(C)c1ccc(-c2nc3cc4c(cc3[nH]2)OCCO4)c(N)c1
InChIInChI=1S/C19H21N3O2/c1-19(2,3)11-4-5-12(13(20)8-11)18-21-14-9-16-17(10-15(14)22-18)24-7-6-23-16/h4-5,8-10H,6-7,20H2,1-3H3,(H,21,22)
InChIKeyLQQPSEVAAIKPJG-UHFFFAOYSA-N
MW323.40 g/mol
LogP3.88
Rot. Bonds1

About 5-tert-butyl-2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)aniline

5-tert-butyl-2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)aniline (PubChem CID 70651038) has the molecular formula C19H21N3O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 5-tert-butyl-2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)aniline.

Molecular Properties

Compound Name5-tert-butyl-2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)aniline
PubChem CID70651038
Molecular FormulaC19H21N3O2
Molecular Weight323.40 g/mol
Exact Mass323.16
IUPAC Name5-tert-butyl-2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)aniline
SMILESCC(C)(C)c1ccc(-c2nc3cc4c(cc3[nH]2)OCCO4)c(N)c1
InChIInChI=1S/C19H21N3O2/c1-19(2,3)11-4-5-12(13(20)8-11)18-21-14-9-16-17(10-15(14)22-18)24-7-6-23-16/h4-5,8-10H,6-7,20H2,1-3H3,(H,21,22)
InChIKeyLQQPSEVAAIKPJG-UHFFFAOYSA-N
XLogP3.88
TPSA73.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)aniline
CID 60915608
3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-2-methylaniline
CID 62948735
3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)thiophen-2-amine
CID 43114501
2-(2-methylfuran-3-yl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole
CID 43349098
2-(2-chlorofuran-3-yl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole
CID 106688273
2-[2-(1H-imidazol-2-yl)phenyl]-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole
CID 11313172
2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-2-methylpropan-1-amine
CID 84632810
2-(1,3-dimethylpyrazol-4-yl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole
CID 103849870
2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-1,1,1-trifluoropropan-2-amine
CID 79797944
2-(6-methyl-2-pyridinyl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole
CID 43349089
2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-4-fluorophenol
CID 137011218
2-(5-bromo-2-fluorophenyl)-6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazole
CID 43349104

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)aniline?
The IUPAC name of 5-tert-butyl-2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)aniline (CID 70651038) is 5-tert-butyl-2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)aniline.
What is the SMILES notation for 5-tert-butyl-2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)aniline?
The canonical SMILES for 5-tert-butyl-2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)aniline is CC(C)(C)c1ccc(-c2nc3cc4c(cc3[nH]2)OCCO4)c(N)c1.
What is the InChIKey of 5-tert-butyl-2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)aniline?
The InChIKey is LQQPSEVAAIKPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2/c1-19(2,3)11-4-5-12(13(20)8-11)18-21-14-9-16-17(10-15(14)22-18)24-7-6-23-16/h4-5,8-10H,6-7,20H2,1-3H3,(H,21,22).
What are the key properties of 5-tert-butyl-2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)aniline?
5-tert-butyl-2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)aniline has a molecular weight of 323.40 g/mol, XLogP of 3.88, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-2-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)aniline is sourced from PubChem (CID 70651038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).