3-bromo-2-methyl-N-[1-(1-methylimidazol-2-yl)ethyl]aniline

C13H16BrN3 — CID 103936018

IUPAC3-bromo-2-methyl-N-[1-(1-methylimidazol-2-yl)ethyl]aniline
SMILESCc1c(Br)cccc1NC(C)c1nccn1C
InChIInChI=1S/C13H16BrN3/c1-9-11(14)5-4-6-12(9)16-10(2)13-15-7-8-17(13)3/h4-8,10,16H,1-3H3
InChIKeyTUGANBLGSHECMV-UHFFFAOYSA-N
MW294.20 g/mol
LogP3.66
Rot. Bonds3

About 3-bromo-2-methyl-N-[1-(1-methylimidazol-2-yl)ethyl]aniline

3-bromo-2-methyl-N-[1-(1-methylimidazol-2-yl)ethyl]aniline (PubChem CID 103936018) has the molecular formula C13H16BrN3 and a molecular weight of 294.20 g/mol. Its IUPAC name is 3-bromo-2-methyl-N-[1-(1-methylimidazol-2-yl)ethyl]aniline.

Molecular Properties

Compound Name3-bromo-2-methyl-N-[1-(1-methylimidazol-2-yl)ethyl]aniline
PubChem CID103936018
Molecular FormulaC13H16BrN3
Molecular Weight294.20 g/mol
Exact Mass293.05
IUPAC Name3-bromo-2-methyl-N-[1-(1-methylimidazol-2-yl)ethyl]aniline
SMILESCc1c(Br)cccc1NC(C)c1nccn1C
InChIInChI=1S/C13H16BrN3/c1-9-11(14)5-4-6-12(9)16-10(2)13-15-7-8-17(13)3/h4-8,10,16H,1-3H3
InChIKeyTUGANBLGSHECMV-UHFFFAOYSA-N
XLogP3.66
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-2-iodo-N-[1-(1-methylimidazol-2-yl)ethyl]aniline
CID 114258324
N-(3-bromo-2-methylphenyl)-1-methylimidazol-2-amine
CID 107627985
3-bromo-2-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]aniline
CID 115928704
3-bromo-N-[1-(4-ethoxyphenyl)ethyl]-2-methylaniline
CID 107630164
2-methyl-5-[1-(1-methylimidazol-2-yl)ethylamino]phenol
CID 107700835
3-bromo-2-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]aniline
CID 107629620
N,3-dibromo-2-methylaniline
CID 155755469
3-chloro-N-[furan-2-yl-(1-methylimidazol-2-yl)methyl]-2-methylaniline
CID 43758594
(1S)-N-[1-(1-methylimidazol-2-yl)ethyl]-1-(4-methylphenyl)ethanamine
CID 81357198
3-bromo-N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-methylaniline
CID 107630093
3-bromo-2-methyl-N-[1-(4-propoxyphenyl)ethyl]aniline
CID 107630254
3-bromo-2-methyl-N-[1-[2-(trifluoromethyl)phenyl]ethyl]aniline
CID 107630374

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methyl-N-[1-(1-methylimidazol-2-yl)ethyl]aniline?
The IUPAC name of 3-bromo-2-methyl-N-[1-(1-methylimidazol-2-yl)ethyl]aniline (CID 103936018) is 3-bromo-2-methyl-N-[1-(1-methylimidazol-2-yl)ethyl]aniline.
What is the SMILES notation for 3-bromo-2-methyl-N-[1-(1-methylimidazol-2-yl)ethyl]aniline?
The canonical SMILES for 3-bromo-2-methyl-N-[1-(1-methylimidazol-2-yl)ethyl]aniline is Cc1c(Br)cccc1NC(C)c1nccn1C.
What is the InChIKey of 3-bromo-2-methyl-N-[1-(1-methylimidazol-2-yl)ethyl]aniline?
The InChIKey is TUGANBLGSHECMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3/c1-9-11(14)5-4-6-12(9)16-10(2)13-15-7-8-17(13)3/h4-8,10,16H,1-3H3.
What are the key properties of 3-bromo-2-methyl-N-[1-(1-methylimidazol-2-yl)ethyl]aniline?
3-bromo-2-methyl-N-[1-(1-methylimidazol-2-yl)ethyl]aniline has a molecular weight of 294.20 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methyl-N-[1-(1-methylimidazol-2-yl)ethyl]aniline is sourced from PubChem (CID 103936018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).