2-[(2-methylphenoxy)methyl]-1-prop-2-ynylbenzimidazole

C18H16N2O — CID 6484375

IUPAC2-[(2-methylphenoxy)methyl]-1-prop-2-ynylbenzimidazole
SMILESC#CCn1c(COc2ccccc2C)nc2ccccc21
InChIInChI=1S/C18H16N2O/c1-3-12-20-16-10-6-5-9-15(16)19-18(20)13-21-17-11-7-4-8-14(17)2/h1,4-11H,12-13H2,2H3
InChIKeyITKJTHYRBSMQJO-UHFFFAOYSA-N
MW276.34 g/mol
LogP3.56
Rot. Bonds4

About 2-[(2-methylphenoxy)methyl]-1-prop-2-ynylbenzimidazole

2-[(2-methylphenoxy)methyl]-1-prop-2-ynylbenzimidazole (PubChem CID 6484375) has the molecular formula C18H16N2O and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-[(2-methylphenoxy)methyl]-1-prop-2-ynylbenzimidazole.

Molecular Properties

Compound Name2-[(2-methylphenoxy)methyl]-1-prop-2-ynylbenzimidazole
PubChem CID6484375
Molecular FormulaC18H16N2O
Molecular Weight276.34 g/mol
Exact Mass276.13
IUPAC Name2-[(2-methylphenoxy)methyl]-1-prop-2-ynylbenzimidazole
SMILESC#CCn1c(COc2ccccc2C)nc2ccccc21
InChIInChI=1S/C18H16N2O/c1-3-12-20-16-10-6-5-9-15(16)19-18(20)13-21-17-11-7-4-8-14(17)2/h1,4-11H,12-13H2,2H3
InChIKeyITKJTHYRBSMQJO-UHFFFAOYSA-N
XLogP3.56
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 53.56
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 2-[(2-methylphenoxy)methyl]-1-prop-2-ynylbenzimidazole?
The IUPAC name of 2-[(2-methylphenoxy)methyl]-1-prop-2-ynylbenzimidazole (CID 6484375) is 2-[(2-methylphenoxy)methyl]-1-prop-2-ynylbenzimidazole.
What is the SMILES notation for 2-[(2-methylphenoxy)methyl]-1-prop-2-ynylbenzimidazole?
The canonical SMILES for 2-[(2-methylphenoxy)methyl]-1-prop-2-ynylbenzimidazole is C#CCn1c(COc2ccccc2C)nc2ccccc21.
What is the InChIKey of 2-[(2-methylphenoxy)methyl]-1-prop-2-ynylbenzimidazole?
The InChIKey is ITKJTHYRBSMQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O/c1-3-12-20-16-10-6-5-9-15(16)19-18(20)13-21-17-11-7-4-8-14(17)2/h1,4-11H,12-13H2,2H3.
What are the key properties of 2-[(2-methylphenoxy)methyl]-1-prop-2-ynylbenzimidazole?
2-[(2-methylphenoxy)methyl]-1-prop-2-ynylbenzimidazole has a molecular weight of 276.34 g/mol, XLogP of 3.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylphenoxy)methyl]-1-prop-2-ynylbenzimidazole is sourced from PubChem (CID 6484375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).