2-(4-chloro-1H-benzimidazol-2-yl)-4,5-dimethoxyaniline

C15H14ClN3O2 — CID 60786590

IUPAC2-(4-chloro-1H-benzimidazol-2-yl)-4,5-dimethoxyaniline
SMILESCOc1cc(N)c(-c2nc3c(Cl)cccc3[nH]2)cc1OC
InChIInChI=1S/C15H14ClN3O2/c1-20-12-6-8(10(17)7-13(12)21-2)15-18-11-5-3-4-9(16)14(11)19-15/h3-7H,17H2,1-2H3,(H,18,19)
InChIKeyQBNPYGBIYMRWHM-UHFFFAOYSA-N
MW303.75 g/mol
LogP3.48
Rot. Bonds3

About 2-(4-chloro-1H-benzimidazol-2-yl)-4,5-dimethoxyaniline

2-(4-chloro-1H-benzimidazol-2-yl)-4,5-dimethoxyaniline (PubChem CID 60786590) has the molecular formula C15H14ClN3O2 and a molecular weight of 303.75 g/mol. Its IUPAC name is 2-(4-chloro-1H-benzimidazol-2-yl)-4,5-dimethoxyaniline.

Molecular Properties

Compound Name2-(4-chloro-1H-benzimidazol-2-yl)-4,5-dimethoxyaniline
PubChem CID60786590
Molecular FormulaC15H14ClN3O2
Molecular Weight303.75 g/mol
Exact Mass303.08
IUPAC Name2-(4-chloro-1H-benzimidazol-2-yl)-4,5-dimethoxyaniline
SMILESCOc1cc(N)c(-c2nc3c(Cl)cccc3[nH]2)cc1OC
InChIInChI=1S/C15H14ClN3O2/c1-20-12-6-8(10(17)7-13(12)21-2)15-18-11-5-3-4-9(16)14(11)19-15/h3-7H,17H2,1-2H3,(H,18,19)
InChIKeyQBNPYGBIYMRWHM-UHFFFAOYSA-N
XLogP3.48
TPSA73.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-2-methoxyphenyl)-1H-benzimidazol-4-amine
CID 63693175
4-chloro-2-(2,6-dimethyl-3-pyridinyl)-1H-benzimidazole
CID 60978264
2-(4-chloro-2-methoxyphenyl)-4-fluoro-1H-benzimidazole
CID 64723337
4-(1H-benzimidazol-2-yl)-2-chloro-5-methoxyaniline
CID 43614498
4-(4-chloro-1H-benzimidazol-2-yl)benzene-1,3-diol
CID 136903772
4-chloro-2-(2,5-dimethylphenyl)-1H-benzimidazole
CID 64723918
2-(4,5-dimethyl-1H-imidazol-2-yl)-4,5-dimethoxyaniline
CID 61394101
2-(4-bromo-2-chlorophenyl)-1H-benzimidazol-4-amine
CID 63695445
3-(4-chloro-1H-benzimidazol-2-yl)benzene-1,2-diol
CID 136928259
2-(3-chloro-2-fluorophenyl)-1H-benzimidazol-4-amine
CID 81267619
4-chloro-2-(2-chlorophenyl)-6-methoxy-1H-benzimidazole
CID 91686434
2-(5,6-dimethoxy-1H-benzimidazol-2-yl)-5-fluoroaniline
CID 61364901

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-1H-benzimidazol-2-yl)-4,5-dimethoxyaniline?
The IUPAC name of 2-(4-chloro-1H-benzimidazol-2-yl)-4,5-dimethoxyaniline (CID 60786590) is 2-(4-chloro-1H-benzimidazol-2-yl)-4,5-dimethoxyaniline.
What is the SMILES notation for 2-(4-chloro-1H-benzimidazol-2-yl)-4,5-dimethoxyaniline?
The canonical SMILES for 2-(4-chloro-1H-benzimidazol-2-yl)-4,5-dimethoxyaniline is COc1cc(N)c(-c2nc3c(Cl)cccc3[nH]2)cc1OC.
What is the InChIKey of 2-(4-chloro-1H-benzimidazol-2-yl)-4,5-dimethoxyaniline?
The InChIKey is QBNPYGBIYMRWHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O2/c1-20-12-6-8(10(17)7-13(12)21-2)15-18-11-5-3-4-9(16)14(11)19-15/h3-7H,17H2,1-2H3,(H,18,19).
What are the key properties of 2-(4-chloro-1H-benzimidazol-2-yl)-4,5-dimethoxyaniline?
2-(4-chloro-1H-benzimidazol-2-yl)-4,5-dimethoxyaniline has a molecular weight of 303.75 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-1H-benzimidazol-2-yl)-4,5-dimethoxyaniline is sourced from PubChem (CID 60786590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).