N-[[3-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]ethanamine

C14H16BrF2N3 — CID 106272907

IUPACN-[[3-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]ethanamine
SMILESCCNCc1cnc(C)n1Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C14H16BrF2N3/c1-3-18-6-10-7-19-9(2)20(10)8-11-13(16)5-4-12(15)14(11)17/h4-5,7,18H,3,6,8H2,1-2H3
InChIKeyNWNKYKQIJMOLMX-UHFFFAOYSA-N
MW344.20 g/mol
LogP3.39
Rot. Bonds5

About N-[[3-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]ethanamine

N-[[3-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]ethanamine (PubChem CID 106272907) has the molecular formula C14H16BrF2N3 and a molecular weight of 344.20 g/mol. Its IUPAC name is N-[[3-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]ethanamine
PubChem CID106272907
Molecular FormulaC14H16BrF2N3
Molecular Weight344.20 g/mol
Exact Mass343.05
IUPAC NameN-[[3-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]ethanamine
SMILESCCNCc1cnc(C)n1Cc1c(F)ccc(Br)c1F
InChIInChI=1S/C14H16BrF2N3/c1-3-18-6-10-7-19-9(2)20(10)8-11-13(16)5-4-12(15)14(11)17/h4-5,7,18H,3,6,8H2,1-2H3
InChIKeyNWNKYKQIJMOLMX-UHFFFAOYSA-N
XLogP3.39
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.20
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[[3-[(2,6-difluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]ethanamine
CID 114934374
N-[[3-[(3,4-difluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]ethanamine
CID 82924721
N-[[3-[(2-bromo-4-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]ethanamine
CID 65172669
N-[[3-[(3-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]ethanamine
CID 65172672
N-[[3-[(5-bromo-2-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]propan-1-amine
CID 65173041
N-[[3-[(5-bromo-3-pyridinyl)methyl]-2-methylimidazol-4-yl]methyl]ethanamine
CID 104811800
N-[[3-[(2-chloro-4-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]ethanamine
CID 65172412
N-[(3-butyl-2-methylimidazol-4-yl)methyl]ethanamine
CID 65172409
N-[(2-methyl-3-prop-2-enylimidazol-4-yl)methyl]ethanamine
CID 65173134
N-[[3-[(5-bromo-2-fluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]-2-methylpropan-2-amine
CID 65172284
N-[[2-methyl-3-(2-methylbutyl)imidazol-4-yl]methyl]ethanamine
CID 65172516
N-[[2-methyl-3-(2-propan-2-yloxyethyl)imidazol-4-yl]methyl]ethanamine
CID 65173082

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]ethanamine?
The IUPAC name of N-[[3-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]ethanamine (CID 106272907) is N-[[3-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[3-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[3-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]ethanamine is CCNCc1cnc(C)n1Cc1c(F)ccc(Br)c1F.
What is the InChIKey of N-[[3-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]ethanamine?
The InChIKey is NWNKYKQIJMOLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF2N3/c1-3-18-6-10-7-19-9(2)20(10)8-11-13(16)5-4-12(15)14(11)17/h4-5,7,18H,3,6,8H2,1-2H3.
What are the key properties of N-[[3-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]ethanamine?
N-[[3-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]ethanamine has a molecular weight of 344.20 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3-bromo-2,6-difluorophenyl)methyl]-2-methylimidazol-4-yl]methyl]ethanamine is sourced from PubChem (CID 106272907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).