2-[(2,3-dimethylphenoxy)methyl]-1-ethylbenzimidazol-4-amine

C18H21N3O — CID 82068193

IUPAC2-[(2,3-dimethylphenoxy)methyl]-1-ethylbenzimidazol-4-amine
SMILESCCn1c(COc2cccc(C)c2C)nc2c(N)cccc21
InChIInChI=1S/C18H21N3O/c1-4-21-15-9-6-8-14(19)18(15)20-17(21)11-22-16-10-5-7-12(2)13(16)3/h5-10H,4,11,19H2,1-3H3
InChIKeyMMUPJAITLYNWHE-UHFFFAOYSA-N
MW295.39 g/mol
LogP3.83
Rot. Bonds4

About 2-[(2,3-dimethylphenoxy)methyl]-1-ethylbenzimidazol-4-amine

2-[(2,3-dimethylphenoxy)methyl]-1-ethylbenzimidazol-4-amine (PubChem CID 82068193) has the molecular formula C18H21N3O and a molecular weight of 295.39 g/mol. Its IUPAC name is 2-[(2,3-dimethylphenoxy)methyl]-1-ethylbenzimidazol-4-amine.

Molecular Properties

Compound Name2-[(2,3-dimethylphenoxy)methyl]-1-ethylbenzimidazol-4-amine
PubChem CID82068193
Molecular FormulaC18H21N3O
Molecular Weight295.39 g/mol
Exact Mass295.17
IUPAC Name2-[(2,3-dimethylphenoxy)methyl]-1-ethylbenzimidazol-4-amine
SMILESCCn1c(COc2cccc(C)c2C)nc2c(N)cccc21
InChIInChI=1S/C18H21N3O/c1-4-21-15-9-6-8-14(19)18(15)20-17(21)11-22-16-10-5-7-12(2)13(16)3/h5-10H,4,11,19H2,1-3H3
InChIKeyMMUPJAITLYNWHE-UHFFFAOYSA-N
XLogP3.83
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-ethyl-4-fluorobenzimidazol-2-yl)methoxy]aniline
CID 63745698
3-[(2,3-dimethylphenoxy)methyl]-4-ethyl-5-methylsulfanyl-1,2,4-triazole
CID 1153184
2-[2-[(2,3-dimethylphenoxy)methyl]-5,6-dimethylbenzimidazol-1-yl]ethanamine
CID 82145306
2-butyl-1-(methoxymethyl)benzimidazol-4-amine
CID 82067390
2-[(2-chlorophenoxy)methyl]-1-[2-(2,3-dimethylphenoxy)ethyl]benzimidazole
CID 16997332
1-[(2,3-dimethylphenoxy)methyl]-4-ethyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 38773071
2-[(1-ethyl-5-fluorobenzimidazol-2-yl)methoxy]aniline
CID 63745345
3-[2-[(2,3-dimethylphenoxy)methyl]benzimidazol-1-yl]propanoic acid
CID 82144857
2-(3,4-dimethylphenyl)-1-ethylbenzimidazol-4-amine
CID 82067963
1-[3-(2,3-dimethylphenoxy)propyl]-2-(methoxymethyl)benzimidazole
CID 16996898
1-butyl-2-(2-methylpropyl)benzimidazol-4-amine
CID 82067688
3-[4-amino-2-(methoxymethyl)benzimidazol-1-yl]propan-1-ol
CID 82068272

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dimethylphenoxy)methyl]-1-ethylbenzimidazol-4-amine?
The IUPAC name of 2-[(2,3-dimethylphenoxy)methyl]-1-ethylbenzimidazol-4-amine (CID 82068193) is 2-[(2,3-dimethylphenoxy)methyl]-1-ethylbenzimidazol-4-amine.
What is the SMILES notation for 2-[(2,3-dimethylphenoxy)methyl]-1-ethylbenzimidazol-4-amine?
The canonical SMILES for 2-[(2,3-dimethylphenoxy)methyl]-1-ethylbenzimidazol-4-amine is CCn1c(COc2cccc(C)c2C)nc2c(N)cccc21.
What is the InChIKey of 2-[(2,3-dimethylphenoxy)methyl]-1-ethylbenzimidazol-4-amine?
The InChIKey is MMUPJAITLYNWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O/c1-4-21-15-9-6-8-14(19)18(15)20-17(21)11-22-16-10-5-7-12(2)13(16)3/h5-10H,4,11,19H2,1-3H3.
What are the key properties of 2-[(2,3-dimethylphenoxy)methyl]-1-ethylbenzimidazol-4-amine?
2-[(2,3-dimethylphenoxy)methyl]-1-ethylbenzimidazol-4-amine has a molecular weight of 295.39 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dimethylphenoxy)methyl]-1-ethylbenzimidazol-4-amine is sourced from PubChem (CID 82068193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).