2-[(4-aminophenyl)methyl]-3H-benzimidazole-5-carboxylic acid dichloride

C15H13Cl2N3O2-2 — CID 43829287

IUPAC2-[(4-aminophenyl)methyl]-3H-benzimidazole-5-carboxylic acid dichloride
SMILESNc1ccc(Cc2nc3ccc(C(=O)O)cc3[nH]2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C15H13N3O2.2ClH/c16-11-4-1-9(2-5-11)7-14-17-12-6-3-10(15(19)20)8-13(12)18-14;;/h1-6,8H,7,16H2,(H,17,18)(H,19,20);2*1H/p-2
InChIKeyOYGMLPIAHNFNKM-UHFFFAOYSA-L
MW338.19 g/mol
LogP-3.56
Rot. Bonds3

About 2-[(4-aminophenyl)methyl]-3H-benzimidazole-5-carboxylic acid dichloride

2-[(4-aminophenyl)methyl]-3H-benzimidazole-5-carboxylic acid dichloride (PubChem CID 43829287) has the molecular formula C15H13Cl2N3O2-2 and a molecular weight of 338.19 g/mol. Its IUPAC name is 2-[(4-aminophenyl)methyl]-3H-benzimidazole-5-carboxylic acid dichloride.

Molecular Properties

Compound Name2-[(4-aminophenyl)methyl]-3H-benzimidazole-5-carboxylic acid dichloride
PubChem CID43829287
Molecular FormulaC15H13Cl2N3O2-2
Molecular Weight338.19 g/mol
Exact Mass337.04
IUPAC Name2-[(4-aminophenyl)methyl]-3H-benzimidazole-5-carboxylic acid dichloride
SMILESNc1ccc(Cc2nc3ccc(C(=O)O)cc3[nH]2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C15H13N3O2.2ClH/c16-11-4-1-9(2-5-11)7-14-17-12-6-3-10(15(19)20)8-13(12)18-14;;/h1-6,8H,7,16H2,(H,17,18)(H,19,20);2*1H/p-2
InChIKeyOYGMLPIAHNFNKM-UHFFFAOYSA-L
XLogP-3.56
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.19
LogP ≤ 5-3.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(4-aminophenyl)methyl]-3H-benzimidazole-5-carboxylic acid;dihydrochloride
CID 44630860
2-[2-(4-aminophenyl)ethyl]-3H-benzimidazole-5-carboxylic acid dichloride
CID 43829299
2-[2-(4-aminophenyl)ethyl]-3H-benzimidazole-5-carboxylic acid;hydrochloride
CID 44630855
2-[(4-tert-butylphenyl)methyl]-3H-benzimidazole-5-carboxylic acid
CID 145226643
2-[(4-isocyanatophenyl)methyl]-3H-benzimidazole-5-carboxylic acid
CID 169352881
2-[(6-carbamimidoyl-1H-benzimidazol-2-yl)methyl]-3H-benzimidazole-5-carboxylic acid
CID 70082480
2-(2-hydroxy-2-methylpropyl)-3H-benzimidazole-5-carboxylic acid
CID 165456701
2-(4-aminophenyl)-3H-benzimidazole-5-carboxylic acid
CID 774873
methyl 2-benzyl-3H-benzimidazole-5-carboxylate
CID 4915686
2-[[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]phenyl]methyl]-3H-benzimidazole-5-carboxylic acid
CID 168537694
2-(3,3-dimethylbutyl)-3H-benzimidazole-5-carboxylic acid
CID 11288070
methyl 2-[(4-propan-2-ylphenyl)methyl]-3H-benzimidazole-5-carboxylate
CID 145226546

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminophenyl)methyl]-3H-benzimidazole-5-carboxylic acid dichloride?
The IUPAC name of 2-[(4-aminophenyl)methyl]-3H-benzimidazole-5-carboxylic acid dichloride (CID 43829287) is 2-[(4-aminophenyl)methyl]-3H-benzimidazole-5-carboxylic acid dichloride.
What is the SMILES notation for 2-[(4-aminophenyl)methyl]-3H-benzimidazole-5-carboxylic acid dichloride?
The canonical SMILES for 2-[(4-aminophenyl)methyl]-3H-benzimidazole-5-carboxylic acid dichloride is Nc1ccc(Cc2nc3ccc(C(=O)O)cc3[nH]2)cc1.[Cl-].[Cl-].
What is the InChIKey of 2-[(4-aminophenyl)methyl]-3H-benzimidazole-5-carboxylic acid dichloride?
The InChIKey is OYGMLPIAHNFNKM-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H13N3O2.2ClH/c16-11-4-1-9(2-5-11)7-14-17-12-6-3-10(15(19)20)8-13(12)18-14;;/h1-6,8H,7,16H2,(H,17,18)(H,19,20);2*1H/p-2.
What are the key properties of 2-[(4-aminophenyl)methyl]-3H-benzimidazole-5-carboxylic acid dichloride?
2-[(4-aminophenyl)methyl]-3H-benzimidazole-5-carboxylic acid dichloride has a molecular weight of 338.19 g/mol, XLogP of -3.56, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-aminophenyl)methyl]-3H-benzimidazole-5-carboxylic acid dichloride is sourced from PubChem (CID 43829287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).