1-ethynyl-N,N-dimethylbenzimidazol-5-amine

C11H11N3 — CID 90306015

IUPAC1-ethynyl-N,N-dimethylbenzimidazol-5-amine
SMILESC#Cn1cnc2cc(N(C)C)ccc21
InChIInChI=1S/C11H11N3/c1-4-14-8-12-10-7-9(13(2)3)5-6-11(10)14/h1,5-8H,2-3H3
InChIKeyILLKWYLGYYXPME-UHFFFAOYSA-N
MW185.23 g/mol
LogP1.54
Rot. Bonds1

About 1-ethynyl-N,N-dimethylbenzimidazol-5-amine

1-ethynyl-N,N-dimethylbenzimidazol-5-amine (PubChem CID 90306015) has the molecular formula C11H11N3 and a molecular weight of 185.23 g/mol. Its IUPAC name is 1-ethynyl-N,N-dimethylbenzimidazol-5-amine.

Molecular Properties

Compound Name1-ethynyl-N,N-dimethylbenzimidazol-5-amine
PubChem CID90306015
Molecular FormulaC11H11N3
Molecular Weight185.23 g/mol
Exact Mass185.10
IUPAC Name1-ethynyl-N,N-dimethylbenzimidazol-5-amine
SMILESC#Cn1cnc2cc(N(C)C)ccc21
InChIInChI=1S/C11H11N3/c1-4-14-8-12-10-7-9(13(2)3)5-6-11(10)14/h1,5-8H,2-3H3
InChIKeyILLKWYLGYYXPME-UHFFFAOYSA-N
XLogP1.54
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.23
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethynyl-N,N-dimethylbenzimidazol-5-amine?
The IUPAC name of 1-ethynyl-N,N-dimethylbenzimidazol-5-amine (CID 90306015) is 1-ethynyl-N,N-dimethylbenzimidazol-5-amine.
What is the SMILES notation for 1-ethynyl-N,N-dimethylbenzimidazol-5-amine?
The canonical SMILES for 1-ethynyl-N,N-dimethylbenzimidazol-5-amine is C#Cn1cnc2cc(N(C)C)ccc21.
What is the InChIKey of 1-ethynyl-N,N-dimethylbenzimidazol-5-amine?
The InChIKey is ILLKWYLGYYXPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3/c1-4-14-8-12-10-7-9(13(2)3)5-6-11(10)14/h1,5-8H,2-3H3.
What are the key properties of 1-ethynyl-N,N-dimethylbenzimidazol-5-amine?
1-ethynyl-N,N-dimethylbenzimidazol-5-amine has a molecular weight of 185.23 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethynyl-N,N-dimethylbenzimidazol-5-amine is sourced from PubChem (CID 90306015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).