N-[[2-(4-bromo-3-methylphenoxy)-5-fluorophenyl]methyl]ethanamine

C16H17BrFNO — CID 83141064

IUPACN-[[2-(4-bromo-3-methylphenoxy)-5-fluorophenyl]methyl]ethanamine
SMILESCCNCc1cc(F)ccc1Oc1ccc(Br)c(C)c1
InChIInChI=1S/C16H17BrFNO/c1-3-19-10-12-9-13(18)4-7-16(12)20-14-5-6-15(17)11(2)8-14/h4-9,19H,3,10H2,1-2H3
InChIKeyIQJSMDQQGPISAA-UHFFFAOYSA-N
MW338.22 g/mol
LogP4.80
Rot. Bonds5

About N-[[2-(4-bromo-3-methylphenoxy)-5-fluorophenyl]methyl]ethanamine

N-[[2-(4-bromo-3-methylphenoxy)-5-fluorophenyl]methyl]ethanamine (PubChem CID 83141064) has the molecular formula C16H17BrFNO and a molecular weight of 338.22 g/mol. Its IUPAC name is N-[[2-(4-bromo-3-methylphenoxy)-5-fluorophenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-(4-bromo-3-methylphenoxy)-5-fluorophenyl]methyl]ethanamine
PubChem CID83141064
Molecular FormulaC16H17BrFNO
Molecular Weight338.22 g/mol
Exact Mass337.05
IUPAC NameN-[[2-(4-bromo-3-methylphenoxy)-5-fluorophenyl]methyl]ethanamine
SMILESCCNCc1cc(F)ccc1Oc1ccc(Br)c(C)c1
InChIInChI=1S/C16H17BrFNO/c1-3-19-10-12-9-13(18)4-7-16(12)20-14-5-6-15(17)11(2)8-14/h4-9,19H,3,10H2,1-2H3
InChIKeyIQJSMDQQGPISAA-UHFFFAOYSA-N
XLogP4.80
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[2-(4-bromo-3-methylphenoxy)-5-fluorophenyl]methyl]propan-1-amine
CID 83136673
N-[[2-(4-bromophenoxy)-5-fluorophenyl]methyl]ethanamine
CID 43314185
N-[[5-fluoro-2-(4-fluorophenoxy)phenyl]methyl]ethanamine
CID 43314233
N-[[5-fluoro-2-[(6-methyl-3-pyridinyl)oxy]phenyl]methyl]ethanamine
CID 62073087
N-[[5-fluoro-2-(3-fluoro-4-methylphenoxy)phenyl]methyl]propan-1-amine
CID 107169870
N-[[2-(2,4-difluorophenoxy)-5-fluorophenyl]methyl]ethanamine
CID 43314106
1-[2-(4-bromo-3-fluorophenoxy)-5-fluorophenyl]-N-methylmethanamine
CID 65201228
N-[[4-(4-fluorophenoxy)-2-methylphenyl]methyl]ethanamine
CID 62130842
N-[[5-fluoro-2-(3-propan-2-ylphenoxy)phenyl]methyl]ethanamine
CID 43314145
3-[2-(ethylaminomethyl)-4-fluorophenoxy]-N,N-dimethylaniline
CID 61229881
N-[[4-(4-bromo-2-methylphenoxy)-2-methylphenyl]methyl]ethanamine
CID 63552221
(1S)-1-[2-(4-bromo-3-methylphenoxy)-5-fluorophenyl]ethanol
CID 83141129

Frequently Asked Questions

What is the IUPAC name of N-[[2-(4-bromo-3-methylphenoxy)-5-fluorophenyl]methyl]ethanamine?
The IUPAC name of N-[[2-(4-bromo-3-methylphenoxy)-5-fluorophenyl]methyl]ethanamine (CID 83141064) is N-[[2-(4-bromo-3-methylphenoxy)-5-fluorophenyl]methyl]ethanamine.
What is the SMILES notation for N-[[2-(4-bromo-3-methylphenoxy)-5-fluorophenyl]methyl]ethanamine?
The canonical SMILES for N-[[2-(4-bromo-3-methylphenoxy)-5-fluorophenyl]methyl]ethanamine is CCNCc1cc(F)ccc1Oc1ccc(Br)c(C)c1.
What is the InChIKey of N-[[2-(4-bromo-3-methylphenoxy)-5-fluorophenyl]methyl]ethanamine?
The InChIKey is IQJSMDQQGPISAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO/c1-3-19-10-12-9-13(18)4-7-16(12)20-14-5-6-15(17)11(2)8-14/h4-9,19H,3,10H2,1-2H3.
What are the key properties of N-[[2-(4-bromo-3-methylphenoxy)-5-fluorophenyl]methyl]ethanamine?
N-[[2-(4-bromo-3-methylphenoxy)-5-fluorophenyl]methyl]ethanamine has a molecular weight of 338.22 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4-bromo-3-methylphenoxy)-5-fluorophenyl]methyl]ethanamine is sourced from PubChem (CID 83141064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).