4-(1H-benzimidazol-2-yl)-2-chloro-5-methoxyaniline

C14H12ClN3O — CID 43614498

IUPAC4-(1H-benzimidazol-2-yl)-2-chloro-5-methoxyaniline
SMILESCOc1cc(N)c(Cl)cc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C14H12ClN3O/c1-19-13-7-10(16)9(15)6-8(13)14-17-11-4-2-3-5-12(11)18-14/h2-7H,16H2,1H3,(H,17,18)
InChIKeyQOHYCHIRGVTGSZ-UHFFFAOYSA-N
MW273.72 g/mol
LogP3.47
Rot. Bonds2

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

4-(1H-benzimidazol-2-yl)-2-chloro-5-methoxyaniline (PubChem CID 43614498) has the molecular formula C14H12ClN3O and a molecular weight of 273.72 g/mol. Its IUPAC name is 4-(1H-benzimidazol-2-yl)-2-chloro-5-methoxyaniline.

Molecular Properties

Compound Name4-(1H-benzimidazol-2-yl)-2-chloro-5-methoxyaniline
PubChem CID43614498
Molecular FormulaC14H12ClN3O
Molecular Weight273.72 g/mol
Exact Mass273.07
IUPAC Name4-(1H-benzimidazol-2-yl)-2-chloro-5-methoxyaniline
SMILESCOc1cc(N)c(Cl)cc1-c1nc2ccccc2[nH]1
InChIInChI=1S/C14H12ClN3O/c1-19-13-7-10(16)9(15)6-8(13)14-17-11-4-2-3-5-12(11)18-14/h2-7H,16H2,1H3,(H,17,18)
InChIKeyQOHYCHIRGVTGSZ-UHFFFAOYSA-N
XLogP3.47
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.72
LogP ≤ 53.47
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-(3,5-dimethoxynaphthalen-2-yl)-1H-benzimidazole
CID 168555188
2-chloro-5-methoxy-4-(6-methyl-1H-imidazo[4,5-b]pyridin-2-yl)aniline
CID 79795352
2-[2-(3,4-dimethoxyphenyl)phenyl]-1H-benzimidazole
CID 168554009
2-(4-chloro-1H-benzimidazol-2-yl)-4,5-dimethoxyaniline
CID 60786590
2-(5-bromo-2-iodo-4-methoxyphenyl)-1H-benzimidazole
CID 168555811
3-(1H-benzimidazol-2-yl)-4-methoxybenzoic acid
CID 168554913
2-(4-chloro-2,5-dimethylphenyl)-1H-benzimidazole
CID 168554186
2-(3-methoxy-4-pyridinyl)-1H-benzimidazole
CID 105063747
2-(1H-benzimidazol-2-yl)aniline;dihydrochloride
CID 133057606
2-[2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-1H-benzimidazole
CID 168554744
2-[5-chloro-2-(2-methoxyethoxy)phenyl]-1H-benzimidazole
CID 3329340
2-[2-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-1H-benzimidazole
CID 168555028

Frequently Asked Questions

What is the IUPAC name of 4-(1H-benzimidazol-2-yl)-2-chloro-5-methoxyaniline?
The IUPAC name of 4-(1H-benzimidazol-2-yl)-2-chloro-5-methoxyaniline (CID 43614498) is 4-(1H-benzimidazol-2-yl)-2-chloro-5-methoxyaniline.
What is the SMILES notation for 4-(1H-benzimidazol-2-yl)-2-chloro-5-methoxyaniline?
The canonical SMILES for 4-(1H-benzimidazol-2-yl)-2-chloro-5-methoxyaniline is COc1cc(N)c(Cl)cc1-c1nc2ccccc2[nH]1.
What is the InChIKey of 4-(1H-benzimidazol-2-yl)-2-chloro-5-methoxyaniline?
The InChIKey is QOHYCHIRGVTGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O/c1-19-13-7-10(16)9(15)6-8(13)14-17-11-4-2-3-5-12(11)18-14/h2-7H,16H2,1H3,(H,17,18).
What are the key properties of 4-(1H-benzimidazol-2-yl)-2-chloro-5-methoxyaniline?
4-(1H-benzimidazol-2-yl)-2-chloro-5-methoxyaniline has a molecular weight of 273.72 g/mol, XLogP of 3.47, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-benzimidazol-2-yl)-2-chloro-5-methoxyaniline is sourced from PubChem (CID 43614498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).