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

C15H15Cl2N3O2 — CID 44630860

IUPAC2-[(4-aminophenyl)methyl]-3H-benzimidazole-5-carboxylic acid;dihydrochloride
SMILESCl.Cl.Nc1ccc(Cc2nc3ccc(C(=O)O)cc3[nH]2)cc1
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
InChIKeyOYGMLPIAHNFNKM-UHFFFAOYSA-N
MW340.21 g/mol
LogP3.28
Rot. Bonds3

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

2-[(4-aminophenyl)methyl]-3H-benzimidazole-5-carboxylic acid;dihydrochloride (PubChem CID 44630860) has the molecular formula C15H15Cl2N3O2 and a molecular weight of 340.21 g/mol. Its IUPAC name is 2-[(4-aminophenyl)methyl]-3H-benzimidazole-5-carboxylic acid;dihydrochloride.

Molecular Properties

Compound Name2-[(4-aminophenyl)methyl]-3H-benzimidazole-5-carboxylic acid;dihydrochloride
PubChem CID44630860
Molecular FormulaC15H15Cl2N3O2
Molecular Weight340.21 g/mol
Exact Mass339.05
IUPAC Name2-[(4-aminophenyl)methyl]-3H-benzimidazole-5-carboxylic acid;dihydrochloride
SMILESCl.Cl.Nc1ccc(Cc2nc3ccc(C(=O)O)cc3[nH]2)cc1
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
InChIKeyOYGMLPIAHNFNKM-UHFFFAOYSA-N
XLogP3.28
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.21
LogP ≤ 53.28
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'}

Analyze 2-[(4-aminophenyl)methyl]-3H-benzimidazole-5-carboxylic acid;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-aminophenyl)methyl]-3H-benzimidazole-5-carboxylic acid dichloride
CID 43829287
2-[2-(4-aminophenyl)ethyl]-3H-benzimidazole-5-carboxylic acid;hydrochloride
CID 44630855
2-[2-(4-aminophenyl)ethyl]-3H-benzimidazole-5-carboxylic acid dichloride
CID 43829299
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
2-pentadecyl-3H-benzimidazole-5-carboxylic acid;hydrochloride
CID 158269764

Frequently Asked Questions

What is the IUPAC name of 2-[(4-aminophenyl)methyl]-3H-benzimidazole-5-carboxylic acid;dihydrochloride?
The IUPAC name of 2-[(4-aminophenyl)methyl]-3H-benzimidazole-5-carboxylic acid;dihydrochloride (CID 44630860) is 2-[(4-aminophenyl)methyl]-3H-benzimidazole-5-carboxylic acid;dihydrochloride.
What is the SMILES notation for 2-[(4-aminophenyl)methyl]-3H-benzimidazole-5-carboxylic acid;dihydrochloride?
The canonical SMILES for 2-[(4-aminophenyl)methyl]-3H-benzimidazole-5-carboxylic acid;dihydrochloride is Cl.Cl.Nc1ccc(Cc2nc3ccc(C(=O)O)cc3[nH]2)cc1.
What is the InChIKey of 2-[(4-aminophenyl)methyl]-3H-benzimidazole-5-carboxylic acid;dihydrochloride?
The InChIKey is OYGMLPIAHNFNKM-UHFFFAOYSA-N. 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.
What are the key properties of 2-[(4-aminophenyl)methyl]-3H-benzimidazole-5-carboxylic acid;dihydrochloride?
2-[(4-aminophenyl)methyl]-3H-benzimidazole-5-carboxylic acid;dihydrochloride has a molecular weight of 340.21 g/mol, XLogP of 3.28, 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;dihydrochloride is sourced from PubChem (CID 44630860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).