4-bromo-2,3-dichloro-N-[(3-ethylimidazol-4-yl)methyl]aniline

C12H12BrCl2N3 — CID 107787455

IUPAC4-bromo-2,3-dichloro-N-[(3-ethylimidazol-4-yl)methyl]aniline
SMILESCCn1cncc1CNc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C12H12BrCl2N3/c1-2-18-7-16-5-8(18)6-17-10-4-3-9(13)11(14)12(10)15/h3-5,7,17H,2,6H2,1H3
InChIKeyNDSQPUUDMRLEEH-UHFFFAOYSA-N
MW349.06 g/mol
LogP4.58
Rot. Bonds4

About 4-bromo-2,3-dichloro-N-[(3-ethylimidazol-4-yl)methyl]aniline

4-bromo-2,3-dichloro-N-[(3-ethylimidazol-4-yl)methyl]aniline (PubChem CID 107787455) has the molecular formula C12H12BrCl2N3 and a molecular weight of 349.06 g/mol. Its IUPAC name is 4-bromo-2,3-dichloro-N-[(3-ethylimidazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-2,3-dichloro-N-[(3-ethylimidazol-4-yl)methyl]aniline
PubChem CID107787455
Molecular FormulaC12H12BrCl2N3
Molecular Weight349.06 g/mol
Exact Mass346.96
IUPAC Name4-bromo-2,3-dichloro-N-[(3-ethylimidazol-4-yl)methyl]aniline
SMILESCCn1cncc1CNc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C12H12BrCl2N3/c1-2-18-7-16-5-8(18)6-17-10-4-3-9(13)11(14)12(10)15/h3-5,7,17H,2,6H2,1H3
InChIKeyNDSQPUUDMRLEEH-UHFFFAOYSA-N
XLogP4.58
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.06
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2,3-dichloro-N-[(3-cyclopropylimidazol-4-yl)methyl]aniline
CID 107788117
6-bromo-N-[(3-ethylimidazol-4-yl)methyl]-2-methylpyridin-3-amine
CID 114050656
N-[(3-ethylimidazol-4-yl)methyl]-2,3,4-trifluoroaniline
CID 66118850
8-chloro-N-[(3-ethylimidazol-4-yl)methyl]quinolin-5-amine
CID 66132568
3-bromo-5-chloro-2-(difluoromethoxy)-N-[(3-ethylimidazol-4-yl)methyl]aniline
CID 66134194
4-bromo-2,3-dichloro-N-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]aniline
CID 107789023
4-bromo-N-[(3-ethylimidazol-4-yl)methyl]-3-(trifluoromethyl)aniline
CID 66133375
4-bromo-2,3-dichloro-N-(1,3-thiazol-5-ylmethyl)aniline
CID 107787698
4-bromo-2,3-dichloro-N-[(2-propylpyrazol-3-yl)methyl]aniline
CID 107787931
2,4-dibromo-N-[(3-propylimidazol-4-yl)methyl]aniline
CID 66130335
4-chloro-2-[(3-ethylimidazol-4-yl)methylamino]benzonitrile
CID 66134399
2-chloro-N-[(3-ethylimidazol-4-yl)methyl]-5-nitroaniline
CID 66135647

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,3-dichloro-N-[(3-ethylimidazol-4-yl)methyl]aniline?
The IUPAC name of 4-bromo-2,3-dichloro-N-[(3-ethylimidazol-4-yl)methyl]aniline (CID 107787455) is 4-bromo-2,3-dichloro-N-[(3-ethylimidazol-4-yl)methyl]aniline.
What is the SMILES notation for 4-bromo-2,3-dichloro-N-[(3-ethylimidazol-4-yl)methyl]aniline?
The canonical SMILES for 4-bromo-2,3-dichloro-N-[(3-ethylimidazol-4-yl)methyl]aniline is CCn1cncc1CNc1ccc(Br)c(Cl)c1Cl.
What is the InChIKey of 4-bromo-2,3-dichloro-N-[(3-ethylimidazol-4-yl)methyl]aniline?
The InChIKey is NDSQPUUDMRLEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrCl2N3/c1-2-18-7-16-5-8(18)6-17-10-4-3-9(13)11(14)12(10)15/h3-5,7,17H,2,6H2,1H3.
What are the key properties of 4-bromo-2,3-dichloro-N-[(3-ethylimidazol-4-yl)methyl]aniline?
4-bromo-2,3-dichloro-N-[(3-ethylimidazol-4-yl)methyl]aniline has a molecular weight of 349.06 g/mol, XLogP of 4.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,3-dichloro-N-[(3-ethylimidazol-4-yl)methyl]aniline is sourced from PubChem (CID 107787455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).