2-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-methoxyaniline

C16H17N3O — CID 115411342

IUPAC2-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-methoxyaniline
SMILESCOc1ccc(N)c(-c2nc3cc(C)c(C)cc3[nH]2)c1
InChIInChI=1S/C16H17N3O/c1-9-6-14-15(7-10(9)2)19-16(18-14)12-8-11(20-3)4-5-13(12)17/h4-8H,17H2,1-3H3,(H,18,19)
InChIKeyXAQDRQYSFIXMBM-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.44
Rot. Bonds2

About 2-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-methoxyaniline

2-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-methoxyaniline (PubChem CID 115411342) has the molecular formula C16H17N3O and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-methoxyaniline.

Molecular Properties

Compound Name2-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-methoxyaniline
PubChem CID115411342
Molecular FormulaC16H17N3O
Molecular Weight267.33 g/mol
Exact Mass267.14
IUPAC Name2-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-methoxyaniline
SMILESCOc1ccc(N)c(-c2nc3cc(C)c(C)cc3[nH]2)c1
InChIInChI=1S/C16H17N3O/c1-9-6-14-15(7-10(9)2)19-16(18-14)12-8-11(20-3)4-5-13(12)17/h4-8H,17H2,1-3H3,(H,18,19)
InChIKeyXAQDRQYSFIXMBM-UHFFFAOYSA-N
XLogP3.44
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2,5-dimethoxyphenyl)-5,6-dimethyl-1H-benzimidazole
CID 62337492
4-chloro-2-(5-chloro-6-methyl-1H-benzimidazol-2-yl)aniline
CID 95909583
2-[4-(5,6-dimethoxy-1H-benzimidazol-2-yl)phenyl]-5,6-dimethyl-1H-benzimidazole
CID 153404282
4-(5,6-dimethyl-1H-benzimidazol-2-yl)-3-fluoroaniline
CID 107793624
2-(2,5-dimethylphenyl)-6-methoxy-1H-benzimidazole
CID 65017877
4-(5,6-dimethyl-1H-benzimidazol-2-yl)aniline
CID 14641349
3-(6-methoxy-1H-benzimidazol-2-yl)-5-methylthiophen-2-amine
CID 65017726
2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-fluoroaniline
CID 61364901
5-methoxy-2-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]aniline
CID 46886471
2-(4-bromo-2-methylphenyl)-5,6-dimethyl-1H-benzimidazole
CID 63399315
4-(5,6-dimethyl-1H-benzimidazol-2-yl)benzene-1,3-diol
CID 136903792
2-(4-fluoro-2-methylphenyl)-5,6-dimethyl-1H-benzimidazole
CID 112688356

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-methoxyaniline?
The IUPAC name of 2-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-methoxyaniline (CID 115411342) is 2-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-methoxyaniline.
What is the SMILES notation for 2-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-methoxyaniline?
The canonical SMILES for 2-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-methoxyaniline is COc1ccc(N)c(-c2nc3cc(C)c(C)cc3[nH]2)c1.
What is the InChIKey of 2-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-methoxyaniline?
The InChIKey is XAQDRQYSFIXMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O/c1-9-6-14-15(7-10(9)2)19-16(18-14)12-8-11(20-3)4-5-13(12)17/h4-8H,17H2,1-3H3,(H,18,19).
What are the key properties of 2-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-methoxyaniline?
2-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-methoxyaniline has a molecular weight of 267.33 g/mol, XLogP of 3.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dimethyl-1H-benzimidazol-2-yl)-4-methoxyaniline is sourced from PubChem (CID 115411342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).