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

C11H12BrN3 — CID 43168957

IUPAC3-bromo-2-[(2-methylimidazol-1-yl)methyl]aniline
SMILESCc1nccn1Cc1c(N)cccc1Br
InChIInChI=1S/C11H12BrN3/c1-8-14-5-6-15(8)7-9-10(12)3-2-4-11(9)13/h2-6H,7,13H2,1H3
InChIKeyYNWZLWYMOWWKEO-UHFFFAOYSA-N
MW266.14 g/mol
LogP2.58
Rot. Bonds2

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

3-bromo-2-[(2-methylimidazol-1-yl)methyl]aniline (PubChem CID 43168957) has the molecular formula C11H12BrN3 and a molecular weight of 266.14 g/mol. Its IUPAC name is 3-bromo-2-[(2-methylimidazol-1-yl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-2-[(2-methylimidazol-1-yl)methyl]aniline
PubChem CID43168957
Molecular FormulaC11H12BrN3
Molecular Weight266.14 g/mol
Exact Mass265.02
IUPAC Name3-bromo-2-[(2-methylimidazol-1-yl)methyl]aniline
SMILESCc1nccn1Cc1c(N)cccc1Br
InChIInChI=1S/C11H12BrN3/c1-8-14-5-6-15(8)7-9-10(12)3-2-4-11(9)13/h2-6H,7,13H2,1H3
InChIKeyYNWZLWYMOWWKEO-UHFFFAOYSA-N
XLogP2.58
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.14
LogP ≤ 52.58
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

2-bromo-5-[(2-methylimidazol-1-yl)methyl]aniline
CID 115557276
3-bromo-2-(triazol-1-ylmethyl)aniline
CID 164650607
3-bromo-2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]aniline
CID 43349667
3-bromo-2-[(4-methylpyrazol-1-yl)methyl]aniline
CID 60874411
1-benzyl-2-methylimidazole
CID 158634472
2-(azocan-1-ylmethyl)-3-bromoaniline
CID 43349679
[6-[(2-methylimidazol-1-yl)methyl]-2-pyridinyl]hydrazine
CID 79231218
3-[(2-amino-6-bromophenyl)methyl]-7-methylthieno[3,2-d]pyrimidin-4-one
CID 102685256
3-bromo-2-[(4-methyl-3,6-dihydro-2H-pyridin-1-yl)methyl]aniline
CID 114462333
2-[[2-(2-bromophenyl)imidazol-1-yl]methyl]aniline
CID 82559693
3-amino-1-[2-(2-methylimidazol-1-yl)ethyl]pyridin-2-one
CID 62101802
2-[(2-methylimidazol-1-yl)methyl]-6-nitroaniline
CID 107351714

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[(2-methylimidazol-1-yl)methyl]aniline?
The IUPAC name of 3-bromo-2-[(2-methylimidazol-1-yl)methyl]aniline (CID 43168957) is 3-bromo-2-[(2-methylimidazol-1-yl)methyl]aniline.
What is the SMILES notation for 3-bromo-2-[(2-methylimidazol-1-yl)methyl]aniline?
The canonical SMILES for 3-bromo-2-[(2-methylimidazol-1-yl)methyl]aniline is Cc1nccn1Cc1c(N)cccc1Br.
What is the InChIKey of 3-bromo-2-[(2-methylimidazol-1-yl)methyl]aniline?
The InChIKey is YNWZLWYMOWWKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3/c1-8-14-5-6-15(8)7-9-10(12)3-2-4-11(9)13/h2-6H,7,13H2,1H3.
What are the key properties of 3-bromo-2-[(2-methylimidazol-1-yl)methyl]aniline?
3-bromo-2-[(2-methylimidazol-1-yl)methyl]aniline has a molecular weight of 266.14 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[(2-methylimidazol-1-yl)methyl]aniline is sourced from PubChem (CID 43168957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).