4-[[2-[(3-bromo-5-chlorophenyl)methyl]imidazol-1-yl]methyl]aniline

C17H15BrClN3 — CID 82558525

IUPAC4-[[2-[(3-bromo-5-chlorophenyl)methyl]imidazol-1-yl]methyl]aniline
SMILESNc1ccc(Cn2ccnc2Cc2cc(Cl)cc(Br)c2)cc1
InChIInChI=1S/C17H15BrClN3/c18-14-7-13(8-15(19)10-14)9-17-21-5-6-22(17)11-12-1-3-16(20)4-2-12/h1-8,10H,9,11,20H2
InChIKeyJDNDIPHGDOYBHU-UHFFFAOYSA-N
MW376.69 g/mol
LogP4.52
Rot. Bonds4

About 4-[[2-[(3-bromo-5-chlorophenyl)methyl]imidazol-1-yl]methyl]aniline

4-[[2-[(3-bromo-5-chlorophenyl)methyl]imidazol-1-yl]methyl]aniline (PubChem CID 82558525) has the molecular formula C17H15BrClN3 and a molecular weight of 376.69 g/mol. Its IUPAC name is 4-[[2-[(3-bromo-5-chlorophenyl)methyl]imidazol-1-yl]methyl]aniline.

Molecular Properties

Compound Name4-[[2-[(3-bromo-5-chlorophenyl)methyl]imidazol-1-yl]methyl]aniline
PubChem CID82558525
Molecular FormulaC17H15BrClN3
Molecular Weight376.69 g/mol
Exact Mass375.01
IUPAC Name4-[[2-[(3-bromo-5-chlorophenyl)methyl]imidazol-1-yl]methyl]aniline
SMILESNc1ccc(Cn2ccnc2Cc2cc(Cl)cc(Br)c2)cc1
InChIInChI=1S/C17H15BrClN3/c18-14-7-13(8-15(19)10-14)9-17-21-5-6-22(17)11-12-1-3-16(20)4-2-12/h1-8,10H,9,11,20H2
InChIKeyJDNDIPHGDOYBHU-UHFFFAOYSA-N
XLogP4.52
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.69
LogP ≤ 54.52
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

4-[[2-[(3,5-dichlorophenyl)methyl]imidazol-1-yl]methyl]aniline
CID 82558475
[4-[[2-[(3-bromo-5-chlorophenyl)methyl]imidazol-1-yl]methyl]phenyl]methanamine
CID 82558528
1-[(4-bromophenyl)methyl]-2-[(3,5-dichlorophenyl)methyl]imidazole
CID 82561962
2-[(3-bromo-5-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]imidazole
CID 82562006
1-[(3-bromophenyl)methyl]-2-[(3,5-dichlorophenyl)methyl]imidazole
CID 82561963
4-[[2-[(4-fluorophenyl)methyl]imidazol-1-yl]methyl]aniline
CID 82557919
[4-[[2-[(3-bromophenyl)methyl]imidazol-1-yl]methyl]phenyl]methanamine
CID 82558174
2-[(4-bromophenyl)methyl]-1-[(3,4-dichlorophenyl)methyl]imidazole
CID 82561862
[1-[(4-aminophenyl)methyl]imidazol-2-yl]methanol
CID 69208976
4-[[1-[[3-(aminomethyl)phenyl]methyl]imidazol-2-yl]methyl]aniline
CID 82558654
4-[[2-[(3-bromophenyl)methyl]imidazol-1-yl]methyl]phenol
CID 82560108
2-[2-[(3,5-dichlorophenyl)methyl]imidazol-1-yl]acetamide
CID 82558466

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3-bromo-5-chlorophenyl)methyl]imidazol-1-yl]methyl]aniline?
The IUPAC name of 4-[[2-[(3-bromo-5-chlorophenyl)methyl]imidazol-1-yl]methyl]aniline (CID 82558525) is 4-[[2-[(3-bromo-5-chlorophenyl)methyl]imidazol-1-yl]methyl]aniline.
What is the SMILES notation for 4-[[2-[(3-bromo-5-chlorophenyl)methyl]imidazol-1-yl]methyl]aniline?
The canonical SMILES for 4-[[2-[(3-bromo-5-chlorophenyl)methyl]imidazol-1-yl]methyl]aniline is Nc1ccc(Cn2ccnc2Cc2cc(Cl)cc(Br)c2)cc1.
What is the InChIKey of 4-[[2-[(3-bromo-5-chlorophenyl)methyl]imidazol-1-yl]methyl]aniline?
The InChIKey is JDNDIPHGDOYBHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrClN3/c18-14-7-13(8-15(19)10-14)9-17-21-5-6-22(17)11-12-1-3-16(20)4-2-12/h1-8,10H,9,11,20H2.
What are the key properties of 4-[[2-[(3-bromo-5-chlorophenyl)methyl]imidazol-1-yl]methyl]aniline?
4-[[2-[(3-bromo-5-chlorophenyl)methyl]imidazol-1-yl]methyl]aniline has a molecular weight of 376.69 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3-bromo-5-chlorophenyl)methyl]imidazol-1-yl]methyl]aniline is sourced from PubChem (CID 82558525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).