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

C13H17N3O2S — CID 84617348

IUPAC2-methyl-1-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propan-2-amine
SMILESCn1c(SCC(C)(C)N)nc2cc3c(cc21)OCO3
InChIInChI=1S/C13H17N3O2S/c1-13(2,14)6-19-12-15-8-4-10-11(18-7-17-10)5-9(8)16(12)3/h4-5H,6-7,14H2,1-3H3
InChIKeyMXNZXIWZIRGURF-UHFFFAOYSA-N
MW279.37 g/mol
LogP2.13
Rot. Bonds3

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

2-methyl-1-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propan-2-amine (PubChem CID 84617348) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 2-methyl-1-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propan-2-amine.

Molecular Properties

Compound Name2-methyl-1-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propan-2-amine
PubChem CID84617348
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name2-methyl-1-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propan-2-amine
SMILESCn1c(SCC(C)(C)N)nc2cc3c(cc21)OCO3
InChIInChI=1S/C13H17N3O2S/c1-13(2,14)6-19-12-15-8-4-10-11(18-7-17-10)5-9(8)16(12)3/h4-5H,6-7,14H2,1-3H3
InChIKeyMXNZXIWZIRGURF-UHFFFAOYSA-N
XLogP2.13
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-methyl-1-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propan-2-amine with MolForge

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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-[2-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]ethoxy]ethanamine
CID 84615016
4-[(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl)sulfanyl]butanenitrile
CID 84617164
2-methyl-2-(3-methyl-6,7-dihydro-[1,4]dioxino[2,3-f]benzimidazol-2-yl)propan-1-amine
CID 84638618
2-(6-tert-butyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propan-1-amine
CID 82145607
2-(6-methyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)ethanol
CID 82149388
2-methyl-2-(6-methyl-[1,3]dioxolo[4,5-f]benzimidazol-7-yl)propanoic acid
CID 82145526
3-[6-(3-methylphenyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propan-1-amine
CID 94748670
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-methylquinazolin-4-one
CID 584789
1-(5,6-dimethoxy-1-methylbenzimidazol-2-yl)sulfanylbutan-2-amine
CID 84617088

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propan-2-amine?
The IUPAC name of 2-methyl-1-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propan-2-amine (CID 84617348) is 2-methyl-1-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propan-2-amine.
What is the SMILES notation for 2-methyl-1-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propan-2-amine?
The canonical SMILES for 2-methyl-1-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propan-2-amine is Cn1c(SCC(C)(C)N)nc2cc3c(cc21)OCO3.
What is the InChIKey of 2-methyl-1-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propan-2-amine?
The InChIKey is MXNZXIWZIRGURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-13(2,14)6-19-12-15-8-4-10-11(18-7-17-10)5-9(8)16(12)3/h4-5H,6-7,14H2,1-3H3.
What are the key properties of 2-methyl-1-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propan-2-amine?
2-methyl-1-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propan-2-amine has a molecular weight of 279.37 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)sulfanyl]propan-2-amine is sourced from PubChem (CID 84617348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).