2-[2-(4-aminophenyl)ethyl]-3H-benzimidazole-5-carboxylic acid;hydrochloride

C16H16ClN3O2 — CID 44630855

IUPAC2-[2-(4-aminophenyl)ethyl]-3H-benzimidazole-5-carboxylic acid;hydrochloride
SMILESCl.Nc1ccc(CCc2nc3ccc(C(=O)O)cc3[nH]2)cc1
InChIInChI=1S/C16H15N3O2.ClH/c17-12-5-1-10(2-6-12)3-8-15-18-13-7-4-11(16(20)21)9-14(13)19-15;/h1-2,4-7,9H,3,8,17H2,(H,18,19)(H,20,21);1H
InChIKeyFZVWWVIKTVZLLQ-UHFFFAOYSA-N
MW317.78 g/mol
LogP3.05
Rot. Bonds4

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

2-[2-(4-aminophenyl)ethyl]-3H-benzimidazole-5-carboxylic acid;hydrochloride (PubChem CID 44630855) has the molecular formula C16H16ClN3O2 and a molecular weight of 317.78 g/mol. Its IUPAC name is 2-[2-(4-aminophenyl)ethyl]-3H-benzimidazole-5-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-[2-(4-aminophenyl)ethyl]-3H-benzimidazole-5-carboxylic acid;hydrochloride
PubChem CID44630855
Molecular FormulaC16H16ClN3O2
Molecular Weight317.78 g/mol
Exact Mass317.09
IUPAC Name2-[2-(4-aminophenyl)ethyl]-3H-benzimidazole-5-carboxylic acid;hydrochloride
SMILESCl.Nc1ccc(CCc2nc3ccc(C(=O)O)cc3[nH]2)cc1
InChIInChI=1S/C16H15N3O2.ClH/c17-12-5-1-10(2-6-12)3-8-15-18-13-7-4-11(16(20)21)9-14(13)19-15;/h1-2,4-7,9H,3,8,17H2,(H,18,19)(H,20,21);1H
InChIKeyFZVWWVIKTVZLLQ-UHFFFAOYSA-N
XLogP3.05
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 53.05
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-[2-(4-aminophenyl)ethyl]-3H-benzimidazole-5-carboxylic acid dichloride
CID 43829299
2-[(4-aminophenyl)methyl]-3H-benzimidazole-5-carboxylic acid;dihydrochloride
CID 44630860
2-[(4-aminophenyl)methyl]-3H-benzimidazole-5-carboxylic acid dichloride
CID 43829287
2-[2-[4-(5-phenylpentoxy)phenyl]ethyl]-3H-benzimidazole-5-carboxylic acid
CID 10296199
2-(3,3-dimethylbutyl)-3H-benzimidazole-5-carboxylic acid
CID 11288070
2-pentadecyl-3H-benzimidazole-5-carboxylic acid;hydrochloride
CID 158269764
2-[2-(4-chlorophenyl)ethyl]-3H-benzimidazol-5-amine
CID 4080442
2-(2-hydroxy-2-methylpropyl)-3H-benzimidazole-5-carboxylic acid
CID 165456701
2-(4-aminophenyl)-3H-benzimidazole-5-carboxylic acid
CID 774873
2-(3-methoxy-3-oxopropyl)-3H-benzimidazole-5-carboxylic acid
CID 18740804
2-[(4-tert-butylphenyl)methyl]-3H-benzimidazole-5-carboxylic acid
CID 145226643
2-[3-(diethylamino)propyl]-3H-benzimidazole-5-carboxylic acid
CID 100586689

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-aminophenyl)ethyl]-3H-benzimidazole-5-carboxylic acid;hydrochloride?
The IUPAC name of 2-[2-(4-aminophenyl)ethyl]-3H-benzimidazole-5-carboxylic acid;hydrochloride (CID 44630855) is 2-[2-(4-aminophenyl)ethyl]-3H-benzimidazole-5-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-[2-(4-aminophenyl)ethyl]-3H-benzimidazole-5-carboxylic acid;hydrochloride?
The canonical SMILES for 2-[2-(4-aminophenyl)ethyl]-3H-benzimidazole-5-carboxylic acid;hydrochloride is Cl.Nc1ccc(CCc2nc3ccc(C(=O)O)cc3[nH]2)cc1.
What is the InChIKey of 2-[2-(4-aminophenyl)ethyl]-3H-benzimidazole-5-carboxylic acid;hydrochloride?
The InChIKey is FZVWWVIKTVZLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2.ClH/c17-12-5-1-10(2-6-12)3-8-15-18-13-7-4-11(16(20)21)9-14(13)19-15;/h1-2,4-7,9H,3,8,17H2,(H,18,19)(H,20,21);1H.
What are the key properties of 2-[2-(4-aminophenyl)ethyl]-3H-benzimidazole-5-carboxylic acid;hydrochloride?
2-[2-(4-aminophenyl)ethyl]-3H-benzimidazole-5-carboxylic acid;hydrochloride has a molecular weight of 317.78 g/mol, XLogP of 3.05, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-aminophenyl)ethyl]-3H-benzimidazole-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 44630855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).