3-[[2-(4-bromophenyl)imidazol-1-yl]methyl]aniline

C16H14BrN3 — CID 82559674

IUPAC3-[[2-(4-bromophenyl)imidazol-1-yl]methyl]aniline
SMILESNc1cccc(Cn2ccnc2-c2ccc(Br)cc2)c1
InChIInChI=1S/C16H14BrN3/c17-14-6-4-13(5-7-14)16-19-8-9-20(16)11-12-2-1-3-15(18)10-12/h1-10H,11,18H2
InChIKeyWQWZVWMYCSWXAP-UHFFFAOYSA-N
MW328.21 g/mol
LogP3.94
Rot. Bonds3

About 3-[[2-(4-bromophenyl)imidazol-1-yl]methyl]aniline

3-[[2-(4-bromophenyl)imidazol-1-yl]methyl]aniline (PubChem CID 82559674) has the molecular formula C16H14BrN3 and a molecular weight of 328.21 g/mol. Its IUPAC name is 3-[[2-(4-bromophenyl)imidazol-1-yl]methyl]aniline.

Molecular Properties

Compound Name3-[[2-(4-bromophenyl)imidazol-1-yl]methyl]aniline
PubChem CID82559674
Molecular FormulaC16H14BrN3
Molecular Weight328.21 g/mol
Exact Mass327.04
IUPAC Name3-[[2-(4-bromophenyl)imidazol-1-yl]methyl]aniline
SMILESNc1cccc(Cn2ccnc2-c2ccc(Br)cc2)c1
InChIInChI=1S/C16H14BrN3/c17-14-6-4-13(5-7-14)16-19-8-9-20(16)11-12-2-1-3-15(18)10-12/h1-10H,11,18H2
InChIKeyWQWZVWMYCSWXAP-UHFFFAOYSA-N
XLogP3.94
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[1-[(3-bromo-5-fluorophenyl)methyl]imidazol-2-yl]aniline
CID 79700240
3-[1-[(3-methoxyphenyl)methyl]imidazol-2-yl]aniline
CID 60813843
[3-[(2-phenylimidazol-1-yl)methyl]phenyl]methanamine
CID 61069749
3-[1-[(4-iodophenyl)methyl]imidazol-2-yl]aniline
CID 65477799
[3-[(2-pyridin-4-ylimidazol-1-yl)methyl]phenyl]methanamine
CID 82558960
1-[(4-bromophenyl)methyl]-2-(3,4-difluorophenyl)imidazole
CID 82562103
2-[2-(4-bromophenyl)imidazol-1-yl]ethanamine
CID 82486907
2-(4-bromophenyl)-1-[(4-methylsulfonylphenyl)methyl]imidazole
CID 82562213
3-[[2-(3-bromo-5-chlorophenyl)imidazol-1-yl]methyl]phenol
CID 82560859
3-[(2-phenylimidazol-1-yl)methyl]benzonitrile
CID 61071786
3-[[2-[4-(trifluoromethyl)phenyl]imidazol-1-yl]methyl]phenol
CID 82560734
3-(1-butylimidazol-2-yl)aniline
CID 60813678

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-bromophenyl)imidazol-1-yl]methyl]aniline?
The IUPAC name of 3-[[2-(4-bromophenyl)imidazol-1-yl]methyl]aniline (CID 82559674) is 3-[[2-(4-bromophenyl)imidazol-1-yl]methyl]aniline.
What is the SMILES notation for 3-[[2-(4-bromophenyl)imidazol-1-yl]methyl]aniline?
The canonical SMILES for 3-[[2-(4-bromophenyl)imidazol-1-yl]methyl]aniline is Nc1cccc(Cn2ccnc2-c2ccc(Br)cc2)c1.
What is the InChIKey of 3-[[2-(4-bromophenyl)imidazol-1-yl]methyl]aniline?
The InChIKey is WQWZVWMYCSWXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3/c17-14-6-4-13(5-7-14)16-19-8-9-20(16)11-12-2-1-3-15(18)10-12/h1-10H,11,18H2.
What are the key properties of 3-[[2-(4-bromophenyl)imidazol-1-yl]methyl]aniline?
3-[[2-(4-bromophenyl)imidazol-1-yl]methyl]aniline has a molecular weight of 328.21 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-bromophenyl)imidazol-1-yl]methyl]aniline is sourced from PubChem (CID 82559674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).