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

C16H15N3O2 — CID 65346593

IUPAC3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylmethyl)aniline
SMILESNc1cccc(Cc2nc3cc4c(cc3[nH]2)OCCO4)c1
InChIInChI=1S/C16H15N3O2/c17-11-3-1-2-10(6-11)7-16-18-12-8-14-15(9-13(12)19-16)21-5-4-20-14/h1-3,6,8-9H,4-5,7,17H2,(H,18,19)
InChIKeyRBGFKXXLLXZXKQ-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.51
Rot. Bonds2

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

3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylmethyl)aniline (PubChem CID 65346593) 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-ylmethyl)aniline.

Molecular Properties

Compound Name3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylmethyl)aniline
PubChem CID65346593
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Name3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylmethyl)aniline
SMILESNc1cccc(Cc2nc3cc4c(cc3[nH]2)OCCO4)c1
InChIInChI=1S/C16H15N3O2/c17-11-3-1-2-10(6-11)7-16-18-12-8-14-15(9-13(12)19-16)21-5-4-20-14/h1-3,6,8-9H,4-5,7,17H2,(H,18,19)
InChIKeyRBGFKXXLLXZXKQ-UHFFFAOYSA-N
XLogP2.51
TPSA73.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.51
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-ylmethyl)aniline?
The IUPAC name of 3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylmethyl)aniline (CID 65346593) is 3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylmethyl)aniline.
What is the SMILES notation for 3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylmethyl)aniline?
The canonical SMILES for 3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylmethyl)aniline is Nc1cccc(Cc2nc3cc4c(cc3[nH]2)OCCO4)c1.
What is the InChIKey of 3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylmethyl)aniline?
The InChIKey is RBGFKXXLLXZXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c17-11-3-1-2-10(6-11)7-16-18-12-8-14-15(9-13(12)19-16)21-5-4-20-14/h1-3,6,8-9H,4-5,7,17H2,(H,18,19).
What are the key properties of 3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylmethyl)aniline?
3-(6,7-dihydro-1H-[1,4]dioxino[2,3-f]benzimidazol-2-ylmethyl)aniline has a molecular weight of 281.31 g/mol, XLogP of 2.51, 2 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-ylmethyl)aniline is sourced from PubChem (CID 65346593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).