3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-2-methylaniline

C16H15N3O2 — CID 62948735

IUPAC3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-2-methylaniline
SMILESCc1c(N)cccc1-c1nc2cc3c(cc2[nH]1)OCCO3
InChIInChI=1S/C16H15N3O2/c1-9-10(3-2-4-11(9)17)16-18-12-7-14-15(8-13(12)19-16)21-6-5-20-14/h2-4,7-8H,5-6,17H2,1H3,(H,18,19)
InChIKeyPPQUQPDXGAMCLE-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.89
Rot. Bonds1

About 3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-2-methylaniline

3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-2-methylaniline (PubChem CID 62948735) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-2-methylaniline.

Molecular Properties

Compound Name3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-2-methylaniline
PubChem CID62948735
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Name3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-2-methylaniline
SMILESCc1c(N)cccc1-c1nc2cc3c(cc2[nH]1)OCCO3
InChIInChI=1S/C16H15N3O2/c1-9-10(3-2-4-11(9)17)16-18-12-7-14-15(8-13(12)19-16)21-6-5-20-14/h2-4,7-8H,5-6,17H2,1H3,(H,18,19)
InChIKeyPPQUQPDXGAMCLE-UHFFFAOYSA-N
XLogP2.89
TPSA73.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.89
H-Bond Donors ≤ 52
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 3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-2-methylaniline?
The IUPAC name of 3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-2-methylaniline (CID 62948735) is 3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-2-methylaniline.
What is the SMILES notation for 3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-2-methylaniline?
The canonical SMILES for 3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-2-methylaniline is Cc1c(N)cccc1-c1nc2cc3c(cc2[nH]1)OCCO3.
What is the InChIKey of 3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-2-methylaniline?
The InChIKey is PPQUQPDXGAMCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-9-10(3-2-4-11(9)17)16-18-12-7-14-15(8-13(12)19-16)21-6-5-20-14/h2-4,7-8H,5-6,17H2,1H3,(H,18,19).
What are the key properties of 3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-2-methylaniline?
3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-2-methylaniline has a molecular weight of 281.31 g/mol, XLogP of 2.89, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-yl)-2-methylaniline is sourced from PubChem (CID 62948735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).