5,6-dimethoxy-1-(5-methylhexyl)benzimidazol-2-amine

C16H25N3O2 — CID 83003477

IUPAC5,6-dimethoxy-1-(5-methylhexyl)benzimidazol-2-amine
SMILESCOc1cc2nc(N)n(CCCCC(C)C)c2cc1OC
InChIInChI=1S/C16H25N3O2/c1-11(2)7-5-6-8-19-13-10-15(21-4)14(20-3)9-12(13)18-16(19)17/h9-11H,5-8H2,1-4H3,(H2,17,18)
InChIKeyRBVVLEUIQBBCTK-UHFFFAOYSA-N
MW291.40 g/mol
LogP3.46
Rot. Bonds7

About 5,6-dimethoxy-1-(5-methylhexyl)benzimidazol-2-amine

5,6-dimethoxy-1-(5-methylhexyl)benzimidazol-2-amine (PubChem CID 83003477) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is 5,6-dimethoxy-1-(5-methylhexyl)benzimidazol-2-amine.

Molecular Properties

Compound Name5,6-dimethoxy-1-(5-methylhexyl)benzimidazol-2-amine
PubChem CID83003477
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Name5,6-dimethoxy-1-(5-methylhexyl)benzimidazol-2-amine
SMILESCOc1cc2nc(N)n(CCCCC(C)C)c2cc1OC
InChIInChI=1S/C16H25N3O2/c1-11(2)7-5-6-8-19-13-10-15(21-4)14(20-3)9-12(13)18-16(19)17/h9-11H,5-8H2,1-4H3,(H2,17,18)
InChIKeyRBVVLEUIQBBCTK-UHFFFAOYSA-N
XLogP3.46
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethoxy-1-(5-methylhexyl)benzimidazol-2-amine?
The IUPAC name of 5,6-dimethoxy-1-(5-methylhexyl)benzimidazol-2-amine (CID 83003477) is 5,6-dimethoxy-1-(5-methylhexyl)benzimidazol-2-amine.
What is the SMILES notation for 5,6-dimethoxy-1-(5-methylhexyl)benzimidazol-2-amine?
The canonical SMILES for 5,6-dimethoxy-1-(5-methylhexyl)benzimidazol-2-amine is COc1cc2nc(N)n(CCCCC(C)C)c2cc1OC.
What is the InChIKey of 5,6-dimethoxy-1-(5-methylhexyl)benzimidazol-2-amine?
The InChIKey is RBVVLEUIQBBCTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-11(2)7-5-6-8-19-13-10-15(21-4)14(20-3)9-12(13)18-16(19)17/h9-11H,5-8H2,1-4H3,(H2,17,18).
What are the key properties of 5,6-dimethoxy-1-(5-methylhexyl)benzimidazol-2-amine?
5,6-dimethoxy-1-(5-methylhexyl)benzimidazol-2-amine has a molecular weight of 291.40 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethoxy-1-(5-methylhexyl)benzimidazol-2-amine is sourced from PubChem (CID 83003477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).