2-bromo-3-chloro-N-[(1-ethylimidazol-2-yl)methyl]aniline

C12H13BrClN3 — CID 103478138

IUPAC2-bromo-3-chloro-N-[(1-ethylimidazol-2-yl)methyl]aniline
SMILESCCn1ccnc1CNc1cccc(Cl)c1Br
InChIInChI=1S/C12H13BrClN3/c1-2-17-7-6-15-11(17)8-16-10-5-3-4-9(14)12(10)13/h3-7,16H,2,8H2,1H3
InChIKeyHODPHUDBRMLVML-UHFFFAOYSA-N
MW314.61 g/mol
LogP3.93
Rot. Bonds4

About 2-bromo-3-chloro-N-[(1-ethylimidazol-2-yl)methyl]aniline

2-bromo-3-chloro-N-[(1-ethylimidazol-2-yl)methyl]aniline (PubChem CID 103478138) has the molecular formula C12H13BrClN3 and a molecular weight of 314.61 g/mol. Its IUPAC name is 2-bromo-3-chloro-N-[(1-ethylimidazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-3-chloro-N-[(1-ethylimidazol-2-yl)methyl]aniline
PubChem CID103478138
Molecular FormulaC12H13BrClN3
Molecular Weight314.61 g/mol
Exact Mass313.00
IUPAC Name2-bromo-3-chloro-N-[(1-ethylimidazol-2-yl)methyl]aniline
SMILESCCn1ccnc1CNc1cccc(Cl)c1Br
InChIInChI=1S/C12H13BrClN3/c1-2-17-7-6-15-11(17)8-16-10-5-3-4-9(14)12(10)13/h3-7,16H,2,8H2,1H3
InChIKeyHODPHUDBRMLVML-UHFFFAOYSA-N
XLogP3.93
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.61
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1-ethylimidazol-2-yl)methyl]-2-methylpyridin-3-amine
CID 79041847
2-chloro-N-[(1-ethylimidazol-2-yl)methyl]-5-fluoroaniline
CID 113255916
2-chloro-N-[(1-ethylimidazol-2-yl)methyl]-4-iodoaniline
CID 55064679
2-bromo-3-chloro-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]aniline
CID 99829854
3-chloro-2-N,2-N-dimethyl-1-N-[(1-propylimidazol-2-yl)methyl]benzene-1,2-diamine
CID 62955967
N-[(1-ethylimidazol-2-yl)methyl]-2-imidazol-1-ylaniline
CID 62355714
N-[(1-ethylimidazol-2-yl)methyl]-2-methylquinolin-8-amine
CID 62954974
N-[(1-ethylimidazol-2-yl)methyl]-1H-indazol-4-amine
CID 55064680
2,6-dibromo-N-[(1-propylimidazol-2-yl)methyl]aniline
CID 107597049
3-chloro-N-[(1-ethylimidazol-2-yl)methyl]-4-methylaniline
CID 62357562
6-chloro-N-[(1-ethylimidazol-2-yl)methyl]-8-methylquinolin-5-amine
CID 62357068
4-chloro-3-[(1-ethylimidazol-2-yl)methylamino]benzamide
CID 62356563

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-chloro-N-[(1-ethylimidazol-2-yl)methyl]aniline?
The IUPAC name of 2-bromo-3-chloro-N-[(1-ethylimidazol-2-yl)methyl]aniline (CID 103478138) is 2-bromo-3-chloro-N-[(1-ethylimidazol-2-yl)methyl]aniline.
What is the SMILES notation for 2-bromo-3-chloro-N-[(1-ethylimidazol-2-yl)methyl]aniline?
The canonical SMILES for 2-bromo-3-chloro-N-[(1-ethylimidazol-2-yl)methyl]aniline is CCn1ccnc1CNc1cccc(Cl)c1Br.
What is the InChIKey of 2-bromo-3-chloro-N-[(1-ethylimidazol-2-yl)methyl]aniline?
The InChIKey is HODPHUDBRMLVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClN3/c1-2-17-7-6-15-11(17)8-16-10-5-3-4-9(14)12(10)13/h3-7,16H,2,8H2,1H3.
What are the key properties of 2-bromo-3-chloro-N-[(1-ethylimidazol-2-yl)methyl]aniline?
2-bromo-3-chloro-N-[(1-ethylimidazol-2-yl)methyl]aniline has a molecular weight of 314.61 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-chloro-N-[(1-ethylimidazol-2-yl)methyl]aniline is sourced from PubChem (CID 103478138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).