2-methyl-1-(4-propoxyphenyl)benzimidazol-5-amine

C17H19N3O — CID 62506071

IUPAC2-methyl-1-(4-propoxyphenyl)benzimidazol-5-amine
SMILESCCCOc1ccc(-n2c(C)nc3cc(N)ccc32)cc1
InChIInChI=1S/C17H19N3O/c1-3-10-21-15-7-5-14(6-8-15)20-12(2)19-16-11-13(18)4-9-17(16)20/h4-9,11H,3,10,18H2,1-2H3
InChIKeyIAJSHCJFYQXEMM-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.70
Rot. Bonds4

About 2-methyl-1-(4-propoxyphenyl)benzimidazol-5-amine

2-methyl-1-(4-propoxyphenyl)benzimidazol-5-amine (PubChem CID 62506071) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-methyl-1-(4-propoxyphenyl)benzimidazol-5-amine.

Molecular Properties

Compound Name2-methyl-1-(4-propoxyphenyl)benzimidazol-5-amine
PubChem CID62506071
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name2-methyl-1-(4-propoxyphenyl)benzimidazol-5-amine
SMILESCCCOc1ccc(-n2c(C)nc3cc(N)ccc32)cc1
InChIInChI=1S/C17H19N3O/c1-3-10-21-15-7-5-14(6-8-15)20-12(2)19-16-11-13(18)4-9-17(16)20/h4-9,11H,3,10,18H2,1-2H3
InChIKeyIAJSHCJFYQXEMM-UHFFFAOYSA-N
XLogP3.70
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(4-propoxyphenyl)benzimidazol-5-amine?
The IUPAC name of 2-methyl-1-(4-propoxyphenyl)benzimidazol-5-amine (CID 62506071) is 2-methyl-1-(4-propoxyphenyl)benzimidazol-5-amine.
What is the SMILES notation for 2-methyl-1-(4-propoxyphenyl)benzimidazol-5-amine?
The canonical SMILES for 2-methyl-1-(4-propoxyphenyl)benzimidazol-5-amine is CCCOc1ccc(-n2c(C)nc3cc(N)ccc32)cc1.
What is the InChIKey of 2-methyl-1-(4-propoxyphenyl)benzimidazol-5-amine?
The InChIKey is IAJSHCJFYQXEMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-3-10-21-15-7-5-14(6-8-15)20-12(2)19-16-11-13(18)4-9-17(16)20/h4-9,11H,3,10,18H2,1-2H3.
What are the key properties of 2-methyl-1-(4-propoxyphenyl)benzimidazol-5-amine?
2-methyl-1-(4-propoxyphenyl)benzimidazol-5-amine has a molecular weight of 281.36 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(4-propoxyphenyl)benzimidazol-5-amine is sourced from PubChem (CID 62506071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).