2-(4-bromophenyl)-N-[[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]methyl]ethanamine

C23H21BrClN3 — CID 134084368

IUPAC2-(4-bromophenyl)-N-[[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]methyl]ethanamine
SMILESClc1cccc(Cn2c(CNCCc3ccc(Br)cc3)nc3ccccc32)c1
InChIInChI=1S/C23H21BrClN3/c24-19-10-8-17(9-11-19)12-13-26-15-23-27-21-6-1-2-7-22(21)28(23)16-18-4-3-5-20(25)14-18/h1-11,14,26H,12-13,15-16H2
InChIKeyPJFRRUDMRQMIJW-UHFFFAOYSA-N
MW454.80 g/mol
LogP5.83
Rot. Bonds7

About 2-(4-bromophenyl)-N-[[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]methyl]ethanamine

2-(4-bromophenyl)-N-[[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]methyl]ethanamine (PubChem CID 134084368) has the molecular formula C23H21BrClN3 and a molecular weight of 454.80 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-[[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-(4-bromophenyl)-N-[[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]methyl]ethanamine
PubChem CID134084368
Molecular FormulaC23H21BrClN3
Molecular Weight454.80 g/mol
Exact Mass453.06
IUPAC Name2-(4-bromophenyl)-N-[[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]methyl]ethanamine
SMILESClc1cccc(Cn2c(CNCCc3ccc(Br)cc3)nc3ccccc32)c1
InChIInChI=1S/C23H21BrClN3/c24-19-10-8-17(9-11-19)12-13-26-15-23-27-21-6-1-2-7-22(21)28(23)16-18-4-3-5-20(25)14-18/h1-11,14,26H,12-13,15-16H2
InChIKeyPJFRRUDMRQMIJW-UHFFFAOYSA-N
XLogP5.83
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.80
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-1-[(3-chlorophenyl)methyl]benzimidazole
CID 18879539
1-[(3-chlorophenyl)methyl]-2-(2-methylpropyl)benzimidazole
CID 974585
N-[(1-benzylbenzimidazol-2-yl)methyl]butan-1-amine
CID 134084343
1-[(3-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;trihydrochloride
CID 90665116
1-[(4-chlorophenyl)methyl]-2-(2-phenylethyl)benzimidazole
CID 18878939
N-[(1-benzylbenzimidazol-2-yl)methyl]-3-methylbutan-1-amine
CID 134084344
2-phenyl-N-[(1-prop-2-enylbenzimidazol-2-yl)methyl]ethanamine
CID 134084319
N-[2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]ethyl]-2-phenylacetamide
CID 16978942
N-[[1-[(3-bromophenyl)methyl]benzimidazol-2-yl]methyl]-3-phenylpropanamide
CID 16970620
N-[(1-butylbenzimidazol-2-yl)methyl]-2-phenylethanamine
CID 134084304
N-[2-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]ethyl]acetamide
CID 16974153
2-[3-(azepan-1-yl)propyl]-1-[(3-chlorophenyl)methyl]benzimidazole
CID 18885630

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-N-[[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]methyl]ethanamine?
The IUPAC name of 2-(4-bromophenyl)-N-[[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]methyl]ethanamine (CID 134084368) is 2-(4-bromophenyl)-N-[[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]methyl]ethanamine.
What is the SMILES notation for 2-(4-bromophenyl)-N-[[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]methyl]ethanamine?
The canonical SMILES for 2-(4-bromophenyl)-N-[[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]methyl]ethanamine is Clc1cccc(Cn2c(CNCCc3ccc(Br)cc3)nc3ccccc32)c1.
What is the InChIKey of 2-(4-bromophenyl)-N-[[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]methyl]ethanamine?
The InChIKey is PJFRRUDMRQMIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrClN3/c24-19-10-8-17(9-11-19)12-13-26-15-23-27-21-6-1-2-7-22(21)28(23)16-18-4-3-5-20(25)14-18/h1-11,14,26H,12-13,15-16H2.
What are the key properties of 2-(4-bromophenyl)-N-[[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]methyl]ethanamine?
2-(4-bromophenyl)-N-[[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]methyl]ethanamine has a molecular weight of 454.80 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-N-[[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]methyl]ethanamine is sourced from PubChem (CID 134084368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).