2-[2-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]ethoxy]ethanamine

C13H17N3O3S — CID 84615016

IUPAC2-[2-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]ethoxy]ethanamine
SMILESCn1c(SCCOCCN)nc2cc3c(cc21)OCO3
InChIInChI=1S/C13H17N3O3S/c1-16-10-7-12-11(18-8-19-12)6-9(10)15-13(16)20-5-4-17-3-2-14/h6-7H,2-5,8,14H2,1H3
InChIKeyGBKHBZVOYVIZAT-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.37
Rot. Bonds6

About 2-[2-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]ethoxy]ethanamine

2-[2-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]ethoxy]ethanamine (PubChem CID 84615016) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 2-[2-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]ethoxy]ethanamine.

Molecular Properties

Compound Name2-[2-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]ethoxy]ethanamine
PubChem CID84615016
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name2-[2-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]ethoxy]ethanamine
SMILESCn1c(SCCOCCN)nc2cc3c(cc21)OCO3
InChIInChI=1S/C13H17N3O3S/c1-16-10-7-12-11(18-8-19-12)6-9(10)15-13(16)20-5-4-17-3-2-14/h6-7H,2-5,8,14H2,1H3
InChIKeyGBKHBZVOYVIZAT-UHFFFAOYSA-N
XLogP1.37
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propan-1-ol
CID 84617351
3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propanethioamide
CID 84617352
3-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propanoic acid
CID 84615011
2-methyl-1-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propan-2-amine
CID 84617348
2-[2-(6-pentan-3-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)ethoxy]ethanamine
CID 94748598
4-[(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl)sulfanyl]butanenitrile
CID 84617164
2-[2-[2-(2-methylpropyl)-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-3-yl]ethoxy]ethanamine
CID 94748968
4-(6-pentan-3-yl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)butan-1-amine
CID 82145615
2-methyl-2-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl)propan-1-amine
CID 84638618
2-(6-methyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)ethanol
CID 82149388
3-[6-(3-methylphenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propan-1-amine
CID 94748670
3-(5,6-difluoro-1-methylbenzimidazol-2-yl)sulfanylpropanimidamide
CID 84617130

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]ethoxy]ethanamine?
The IUPAC name of 2-[2-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]ethoxy]ethanamine (CID 84615016) is 2-[2-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]ethoxy]ethanamine.
What is the SMILES notation for 2-[2-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]ethoxy]ethanamine?
The canonical SMILES for 2-[2-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]ethoxy]ethanamine is Cn1c(SCCOCCN)nc2cc3c(cc21)OCO3.
What is the InChIKey of 2-[2-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]ethoxy]ethanamine?
The InChIKey is GBKHBZVOYVIZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-16-10-7-12-11(18-8-19-12)6-9(10)15-13(16)20-5-4-17-3-2-14/h6-7H,2-5,8,14H2,1H3.
What are the key properties of 2-[2-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]ethoxy]ethanamine?
2-[2-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]ethoxy]ethanamine has a molecular weight of 295.36 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]ethoxy]ethanamine is sourced from PubChem (CID 84615016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).