3-bromo-N-[(5-ethyl-1H-imidazol-2-yl)methyl]aniline

C12H14BrN3 — CID 166251706

IUPAC3-bromo-N-[(5-ethyl-1H-imidazol-2-yl)methyl]aniline
SMILESCCc1cnc(CNc2cccc(Br)c2)[nH]1
InChIInChI=1S/C12H14BrN3/c1-2-10-7-15-12(16-10)8-14-11-5-3-4-9(13)6-11/h3-7,14H,2,8H2,1H3,(H,15,16)
InChIKeyKHJUVTYCOFKWJE-UHFFFAOYSA-N
MW280.17 g/mol
LogP3.35
Rot. Bonds4

About 3-bromo-N-[(5-ethyl-1H-imidazol-2-yl)methyl]aniline

3-bromo-N-[(5-ethyl-1H-imidazol-2-yl)methyl]aniline (PubChem CID 166251706) has the molecular formula C12H14BrN3 and a molecular weight of 280.17 g/mol. Its IUPAC name is 3-bromo-N-[(5-ethyl-1H-imidazol-2-yl)methyl]aniline.

Molecular Properties

Compound Name3-bromo-N-[(5-ethyl-1H-imidazol-2-yl)methyl]aniline
PubChem CID166251706
Molecular FormulaC12H14BrN3
Molecular Weight280.17 g/mol
Exact Mass279.04
IUPAC Name3-bromo-N-[(5-ethyl-1H-imidazol-2-yl)methyl]aniline
SMILESCCc1cnc(CNc2cccc(Br)c2)[nH]1
InChIInChI=1S/C12H14BrN3/c1-2-10-7-15-12(16-10)8-14-11-5-3-4-9(13)6-11/h3-7,14H,2,8H2,1H3,(H,15,16)
InChIKeyKHJUVTYCOFKWJE-UHFFFAOYSA-N
XLogP3.35
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[2-[(3-bromophenyl)sulfanylmethyl]-1H-imidazol-5-yl]methyl]propan-1-amine
CID 66160628
3-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline
CID 62747500
3-bromo-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 43087909
(2S)-1-(3-bromoanilino)butan-2-ol
CID 93345591
N-[(5-ethyl-1H-imidazol-2-yl)methyl]cyclopropanamine
CID 82239451
3-bromo-N-[(4-propoxyphenyl)methyl]aniline
CID 29054457
3-bromo-N-[(3-methylimidazol-4-yl)methyl]aniline;dihydrochloride
CID 154829073
N-[[5-(3-bromophenyl)-1H-imidazol-2-yl]methyl]propan-2-amine
CID 60842734
(5-ethyl-1H-imidazol-2-yl)methanamine
CID 82235615
3-(difluoromethoxy)-N-[(2-methyl-1H-imidazol-5-yl)methyl]aniline
CID 62743456
3-bromo-N-(quinolin-4-ylmethyl)aniline
CID 55252220
3-bromo-N-octylaniline
CID 43129310

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(5-ethyl-1H-imidazol-2-yl)methyl]aniline?
The IUPAC name of 3-bromo-N-[(5-ethyl-1H-imidazol-2-yl)methyl]aniline (CID 166251706) is 3-bromo-N-[(5-ethyl-1H-imidazol-2-yl)methyl]aniline.
What is the SMILES notation for 3-bromo-N-[(5-ethyl-1H-imidazol-2-yl)methyl]aniline?
The canonical SMILES for 3-bromo-N-[(5-ethyl-1H-imidazol-2-yl)methyl]aniline is CCc1cnc(CNc2cccc(Br)c2)[nH]1.
What is the InChIKey of 3-bromo-N-[(5-ethyl-1H-imidazol-2-yl)methyl]aniline?
The InChIKey is KHJUVTYCOFKWJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3/c1-2-10-7-15-12(16-10)8-14-11-5-3-4-9(13)6-11/h3-7,14H,2,8H2,1H3,(H,15,16).
What are the key properties of 3-bromo-N-[(5-ethyl-1H-imidazol-2-yl)methyl]aniline?
3-bromo-N-[(5-ethyl-1H-imidazol-2-yl)methyl]aniline has a molecular weight of 280.17 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(5-ethyl-1H-imidazol-2-yl)methyl]aniline is sourced from PubChem (CID 166251706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).