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3-(5,6-dimethoxy-1H-benzimidazol-2-yl)butan-2-amine

C13H19N3O2 — CID 113416030

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC3-(5,6-dimethoxy-1H-benzimidazol-2-yl)butan-2-amine
SMILESCOc1cc2nc(C(C)C(C)N)[nH]c2cc1OC
InChIInChI=1S/C13H19N3O2/c1-7(8(2)14)13-15-9-5-11(17-3)12(18-4)6-10(9)16-13/h5-8H,14H2,1-4H3,(H,15,16)
InChIKeyWEVSIZNENCKMIH-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.03
Rot. Bonds4

About 3-(5,6-dimethoxy-1H-benzimidazol-2-yl)butan-2-amine

3-(5,6-dimethoxy-1H-benzimidazol-2-yl)butan-2-amine (PubChem CID 113416030) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-(5,6-dimethoxy-1H-benzimidazol-2-yl)butan-2-amine.

Molecular Properties

Compound Name3-(5,6-dimethoxy-1H-benzimidazol-2-yl)butan-2-amine
PubChem CID113416030
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name3-(5,6-dimethoxy-1H-benzimidazol-2-yl)butan-2-amine
SMILESCOc1cc2nc(C(C)C(C)N)[nH]c2cc1OC
InChIInChI=1S/C13H19N3O2/c1-7(8(2)14)13-15-9-5-11(17-3)12(18-4)6-10(9)16-13/h5-8H,14H2,1-4H3,(H,15,16)
InChIKeyWEVSIZNENCKMIH-UHFFFAOYSA-N
XLogP2.03
TPSA73.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dimethoxy-1H-benzimidazol-2-yl)butan-2-amine?
The IUPAC name of 3-(5,6-dimethoxy-1H-benzimidazol-2-yl)butan-2-amine (CID 113416030) is 3-(5,6-dimethoxy-1H-benzimidazol-2-yl)butan-2-amine.
What is the SMILES notation for 3-(5,6-dimethoxy-1H-benzimidazol-2-yl)butan-2-amine?
The canonical SMILES for 3-(5,6-dimethoxy-1H-benzimidazol-2-yl)butan-2-amine is COc1cc2nc(C(C)C(C)N)[nH]c2cc1OC.
What is the InChIKey of 3-(5,6-dimethoxy-1H-benzimidazol-2-yl)butan-2-amine?
The InChIKey is WEVSIZNENCKMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-7(8(2)14)13-15-9-5-11(17-3)12(18-4)6-10(9)16-13/h5-8H,14H2,1-4H3,(H,15,16).
What are the key properties of 3-(5,6-dimethoxy-1H-benzimidazol-2-yl)butan-2-amine?
3-(5,6-dimethoxy-1H-benzimidazol-2-yl)butan-2-amine has a molecular weight of 249.31 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dimethoxy-1H-benzimidazol-2-yl)butan-2-amine is sourced from PubChem (CID 113416030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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