4-[[2-(2,5-dichlorophenyl)imidazol-1-yl]methyl]aniline

C16H13Cl2N3 — CID 82559604

IUPAC4-[[2-(2,5-dichlorophenyl)imidazol-1-yl]methyl]aniline
SMILESNc1ccc(Cn2ccnc2-c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C16H13Cl2N3/c17-12-3-6-15(18)14(9-12)16-20-7-8-21(16)10-11-1-4-13(19)5-2-11/h1-9H,10,19H2
InChIKeyARRRPUKTVCXSEM-UHFFFAOYSA-N
MW318.21 g/mol
LogP4.49
Rot. Bonds3

About 4-[[2-(2,5-dichlorophenyl)imidazol-1-yl]methyl]aniline

4-[[2-(2,5-dichlorophenyl)imidazol-1-yl]methyl]aniline (PubChem CID 82559604) has the molecular formula C16H13Cl2N3 and a molecular weight of 318.21 g/mol. Its IUPAC name is 4-[[2-(2,5-dichlorophenyl)imidazol-1-yl]methyl]aniline.

Molecular Properties

Compound Name4-[[2-(2,5-dichlorophenyl)imidazol-1-yl]methyl]aniline
PubChem CID82559604
Molecular FormulaC16H13Cl2N3
Molecular Weight318.21 g/mol
Exact Mass317.05
IUPAC Name4-[[2-(2,5-dichlorophenyl)imidazol-1-yl]methyl]aniline
SMILESNc1ccc(Cn2ccnc2-c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C16H13Cl2N3/c17-12-3-6-15(18)14(9-12)16-20-7-8-21(16)10-11-1-4-13(19)5-2-11/h1-9H,10,19H2
InChIKeyARRRPUKTVCXSEM-UHFFFAOYSA-N
XLogP4.49
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.21
LogP ≤ 54.49
H-Bond Donors ≤ 51
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-(2,5-dichlorophenyl)imidazol-1-yl]acetamide
CID 82559595
[4-[[2-(3,4-dichlorophenyl)imidazol-1-yl]methyl]phenyl]methanamine
CID 82559625
4-[[2-[(3,5-dichlorophenyl)methyl]imidazol-1-yl]methyl]aniline
CID 82558475
1-[(4-chlorophenyl)methyl]-2-phenylimidazole
CID 3042995
4-[[2-[4-(dimethylamino)phenyl]imidazol-1-yl]methyl]aniline
CID 82559230
4-[[2-(trichloromethyl)imidazol-1-yl]methyl]aniline
CID 82559214
[4-[[2-(2,4-difluorophenyl)imidazol-1-yl]methyl]phenyl]methanamine
CID 82559863
[1-[(4-aminophenyl)methyl]imidazol-2-yl]methanol
CID 69208976
4-[2-(2,4-dichlorophenyl)imidazol-1-yl]butan-1-amine
CID 82559638
4-[[2-[(3-bromo-5-chlorophenyl)methyl]imidazol-1-yl]methyl]aniline
CID 82558525
2-[1-[(4-chloro-3-fluorophenyl)methyl]imidazol-2-yl]ethanamine
CID 107886659
3-(1-ethylimidazol-2-yl)-4-fluoroaniline
CID 104781192

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,5-dichlorophenyl)imidazol-1-yl]methyl]aniline?
The IUPAC name of 4-[[2-(2,5-dichlorophenyl)imidazol-1-yl]methyl]aniline (CID 82559604) is 4-[[2-(2,5-dichlorophenyl)imidazol-1-yl]methyl]aniline.
What is the SMILES notation for 4-[[2-(2,5-dichlorophenyl)imidazol-1-yl]methyl]aniline?
The canonical SMILES for 4-[[2-(2,5-dichlorophenyl)imidazol-1-yl]methyl]aniline is Nc1ccc(Cn2ccnc2-c2cc(Cl)ccc2Cl)cc1.
What is the InChIKey of 4-[[2-(2,5-dichlorophenyl)imidazol-1-yl]methyl]aniline?
The InChIKey is ARRRPUKTVCXSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N3/c17-12-3-6-15(18)14(9-12)16-20-7-8-21(16)10-11-1-4-13(19)5-2-11/h1-9H,10,19H2.
What are the key properties of 4-[[2-(2,5-dichlorophenyl)imidazol-1-yl]methyl]aniline?
4-[[2-(2,5-dichlorophenyl)imidazol-1-yl]methyl]aniline has a molecular weight of 318.21 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,5-dichlorophenyl)imidazol-1-yl]methyl]aniline is sourced from PubChem (CID 82559604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).