1-(2-bromo-3-methylphenyl)-N-ethyl-3-(1-methylimidazol-2-yl)propan-1-amine

C16H22BrN3 — CID 107985466

IUPAC1-(2-bromo-3-methylphenyl)-N-ethyl-3-(1-methylimidazol-2-yl)propan-1-amine
SMILESCCNC(CCc1nccn1C)c1cccc(C)c1Br
InChIInChI=1S/C16H22BrN3/c1-4-18-14(8-9-15-19-10-11-20(15)3)13-7-5-6-12(2)16(13)17/h5-7,10-11,14,18H,4,8-9H2,1-3H3
InChIKeyJHHHHWNFWIYBNJ-UHFFFAOYSA-N
MW336.28 g/mol
LogP3.77
Rot. Bonds6

About 1-(2-bromo-3-methylphenyl)-N-ethyl-3-(1-methylimidazol-2-yl)propan-1-amine

1-(2-bromo-3-methylphenyl)-N-ethyl-3-(1-methylimidazol-2-yl)propan-1-amine (PubChem CID 107985466) has the molecular formula C16H22BrN3 and a molecular weight of 336.28 g/mol. Its IUPAC name is 1-(2-bromo-3-methylphenyl)-N-ethyl-3-(1-methylimidazol-2-yl)propan-1-amine.

Molecular Properties

Compound Name1-(2-bromo-3-methylphenyl)-N-ethyl-3-(1-methylimidazol-2-yl)propan-1-amine
PubChem CID107985466
Molecular FormulaC16H22BrN3
Molecular Weight336.28 g/mol
Exact Mass335.10
IUPAC Name1-(2-bromo-3-methylphenyl)-N-ethyl-3-(1-methylimidazol-2-yl)propan-1-amine
SMILESCCNC(CCc1nccn1C)c1cccc(C)c1Br
InChIInChI=1S/C16H22BrN3/c1-4-18-14(8-9-15-19-10-11-20(15)3)13-7-5-6-12(2)16(13)17/h5-7,10-11,14,18H,4,8-9H2,1-3H3
InChIKeyJHHHHWNFWIYBNJ-UHFFFAOYSA-N
XLogP3.77
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(2-bromo-3-fluorophenyl)-3-(1-methylimidazol-2-yl)propyl]hydrazine
CID 105340312
[1-(2-fluoro-3-methylphenyl)-3-(1-methylimidazol-2-yl)propyl]hydrazine
CID 105340417
1-(3-bromo-2-methylphenyl)-N-methyl-3-(1-methylimidazol-2-yl)propan-1-amine
CID 105049763
N-ethyl-1-(3-fluorophenyl)-3-(1-methylimidazol-2-yl)propan-1-amine
CID 114529913
N-ethyl-1-(3-ethyl-6-methylpyridazin-4-yl)-3-(1-methylimidazol-2-yl)propan-1-amine
CID 105187699
1-(3-bromo-2-fluorophenyl)-N-methyl-3-(1-methylimidazol-2-yl)propan-1-amine
CID 107953783
1-(3-chloro-2-pyridinyl)-N-ethyl-3-(1-methylimidazol-2-yl)propan-1-amine
CID 103444443
N-ethyl-1-(3-ethyl-1-methylpyrazol-4-yl)-3-(1-methylimidazol-2-yl)propan-1-amine
CID 102812906
1-(4-bromo-3-methylphenyl)-3-(1-methylimidazol-2-yl)-N-propylpropan-1-amine
CID 105049733
N-ethyl-3-(1-methylimidazol-2-yl)-1-(2,4,5-trimethylfuran-3-yl)propan-1-amine
CID 105049697
1-(2-bromo-3-methylphenyl)-N-ethylheptan-1-amine
CID 114024193
N-[1-(2-bromo-3-methylphenyl)-2-(1-ethylimidazol-2-yl)ethyl]propan-1-amine
CID 107985190

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3-methylphenyl)-N-ethyl-3-(1-methylimidazol-2-yl)propan-1-amine?
The IUPAC name of 1-(2-bromo-3-methylphenyl)-N-ethyl-3-(1-methylimidazol-2-yl)propan-1-amine (CID 107985466) is 1-(2-bromo-3-methylphenyl)-N-ethyl-3-(1-methylimidazol-2-yl)propan-1-amine.
What is the SMILES notation for 1-(2-bromo-3-methylphenyl)-N-ethyl-3-(1-methylimidazol-2-yl)propan-1-amine?
The canonical SMILES for 1-(2-bromo-3-methylphenyl)-N-ethyl-3-(1-methylimidazol-2-yl)propan-1-amine is CCNC(CCc1nccn1C)c1cccc(C)c1Br.
What is the InChIKey of 1-(2-bromo-3-methylphenyl)-N-ethyl-3-(1-methylimidazol-2-yl)propan-1-amine?
The InChIKey is JHHHHWNFWIYBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrN3/c1-4-18-14(8-9-15-19-10-11-20(15)3)13-7-5-6-12(2)16(13)17/h5-7,10-11,14,18H,4,8-9H2,1-3H3.
What are the key properties of 1-(2-bromo-3-methylphenyl)-N-ethyl-3-(1-methylimidazol-2-yl)propan-1-amine?
1-(2-bromo-3-methylphenyl)-N-ethyl-3-(1-methylimidazol-2-yl)propan-1-amine has a molecular weight of 336.28 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3-methylphenyl)-N-ethyl-3-(1-methylimidazol-2-yl)propan-1-amine is sourced from PubChem (CID 107985466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).