1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)ethanamine

C12H15N3O2 — CID 43114491

IUPAC1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)ethanamine
SMILESCC(N)c1nc2cc3c(cc2[nH]1)OCCCO3
InChIInChI=1S/C12H15N3O2/c1-7(13)12-14-8-5-10-11(6-9(8)15-12)17-4-2-3-16-10/h5-7H,2-4,13H2,1H3,(H,14,15)
InChIKeyUVARXERABBOOML-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.74
Rot. Bonds1

About 1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)ethanamine

1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)ethanamine (PubChem CID 43114491) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)ethanamine.

Molecular Properties

Compound Name1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)ethanamine
PubChem CID43114491
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)ethanamine
SMILESCC(N)c1nc2cc3c(cc2[nH]1)OCCCO3
InChIInChI=1S/C12H15N3O2/c1-7(13)12-14-8-5-10-11(6-9(8)15-12)17-4-2-3-16-10/h5-7H,2-4,13H2,1H3,(H,14,15)
InChIKeyUVARXERABBOOML-UHFFFAOYSA-N
XLogP1.74
TPSA73.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)ethanamine?
The IUPAC name of 1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)ethanamine (CID 43114491) is 1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)ethanamine.
What is the SMILES notation for 1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)ethanamine?
The canonical SMILES for 1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)ethanamine is CC(N)c1nc2cc3c(cc2[nH]1)OCCCO3.
What is the InChIKey of 1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)ethanamine?
The InChIKey is UVARXERABBOOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-7(13)12-14-8-5-10-11(6-9(8)15-12)17-4-2-3-16-10/h5-7H,2-4,13H2,1H3,(H,14,15).
What are the key properties of 1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)ethanamine?
1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)ethanamine has a molecular weight of 233.27 g/mol, XLogP of 1.74, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,6,7,8-tetrahydro-[1,4]dioxepino[2,3-f]benzimidazol-2-yl)ethanamine is sourced from PubChem (CID 43114491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).