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

C16H15Cl2N3O2-2 — CID 43829299

IUPAC2-[2-(4-aminophenyl)ethyl]-3H-benzimidazole-5-carboxylic acid dichloride
SMILESNc1ccc(CCc2nc3ccc(C(=O)O)cc3[nH]2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C16H15N3O2.2ClH/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);2*1H/p-2
InChIKeyTVCDUVBTPGQJJR-UHFFFAOYSA-L
MW352.22 g/mol
LogP-3.36
Rot. Bonds4

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

2-[2-(4-aminophenyl)ethyl]-3H-benzimidazole-5-carboxylic acid dichloride (PubChem CID 43829299) has the molecular formula C16H15Cl2N3O2-2 and a molecular weight of 352.22 g/mol. Its IUPAC name is 2-[2-(4-aminophenyl)ethyl]-3H-benzimidazole-5-carboxylic acid dichloride.

Molecular Properties

Compound Name2-[2-(4-aminophenyl)ethyl]-3H-benzimidazole-5-carboxylic acid dichloride
PubChem CID43829299
Molecular FormulaC16H15Cl2N3O2-2
Molecular Weight352.22 g/mol
Exact Mass351.06
IUPAC Name2-[2-(4-aminophenyl)ethyl]-3H-benzimidazole-5-carboxylic acid dichloride
SMILESNc1ccc(CCc2nc3ccc(C(=O)O)cc3[nH]2)cc1.[Cl-].[Cl-]
InChIInChI=1S/C16H15N3O2.2ClH/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);2*1H/p-2
InChIKeyTVCDUVBTPGQJJR-UHFFFAOYSA-L
XLogP-3.36
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.22
LogP ≤ 5-3.36
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;hydrochloride
CID 44630855
2-[(4-aminophenyl)methyl]-3H-benzimidazole-5-carboxylic acid dichloride
CID 43829287
2-[(4-aminophenyl)methyl]-3H-benzimidazole-5-carboxylic acid;dihydrochloride
CID 44630860
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-[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-pentadecyl-3H-benzimidazole-5-carboxylic acid;hydrochloride
CID 158269764
2-[(4-tert-butylphenyl)methyl]-3H-benzimidazole-5-carboxylic acid
CID 145226643
2-(3-methoxy-3-oxopropyl)-3H-benzimidazole-5-carboxylic acid
CID 18740804
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 dichloride?
The IUPAC name of 2-[2-(4-aminophenyl)ethyl]-3H-benzimidazole-5-carboxylic acid dichloride (CID 43829299) is 2-[2-(4-aminophenyl)ethyl]-3H-benzimidazole-5-carboxylic acid dichloride.
What is the SMILES notation for 2-[2-(4-aminophenyl)ethyl]-3H-benzimidazole-5-carboxylic acid dichloride?
The canonical SMILES for 2-[2-(4-aminophenyl)ethyl]-3H-benzimidazole-5-carboxylic acid dichloride is Nc1ccc(CCc2nc3ccc(C(=O)O)cc3[nH]2)cc1.[Cl-].[Cl-].
What is the InChIKey of 2-[2-(4-aminophenyl)ethyl]-3H-benzimidazole-5-carboxylic acid dichloride?
The InChIKey is TVCDUVBTPGQJJR-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H15N3O2.2ClH/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);2*1H/p-2.
What are the key properties of 2-[2-(4-aminophenyl)ethyl]-3H-benzimidazole-5-carboxylic acid dichloride?
2-[2-(4-aminophenyl)ethyl]-3H-benzimidazole-5-carboxylic acid dichloride has a molecular weight of 352.22 g/mol, XLogP of -3.36, 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 dichloride is sourced from PubChem (CID 43829299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).