N-[[2-[(5-bromo-2-fluorophenoxy)methyl]phenyl]methyl]ethanamine

C16H17BrFNO — CID 114676831

IUPACN-[[2-[(5-bromo-2-fluorophenoxy)methyl]phenyl]methyl]ethanamine
SMILESCCNCc1ccccc1COc1cc(Br)ccc1F
InChIInChI=1S/C16H17BrFNO/c1-2-19-10-12-5-3-4-6-13(12)11-20-16-9-14(17)7-8-15(16)18/h3-9,19H,2,10-11H2,1H3
InChIKeyAQMNDYIZTXYOIY-UHFFFAOYSA-N
MW338.22 g/mol
LogP4.28
Rot. Bonds6

About N-[[2-[(5-bromo-2-fluorophenoxy)methyl]phenyl]methyl]ethanamine

N-[[2-[(5-bromo-2-fluorophenoxy)methyl]phenyl]methyl]ethanamine (PubChem CID 114676831) has the molecular formula C16H17BrFNO and a molecular weight of 338.22 g/mol. Its IUPAC name is N-[[2-[(5-bromo-2-fluorophenoxy)methyl]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-[(5-bromo-2-fluorophenoxy)methyl]phenyl]methyl]ethanamine
PubChem CID114676831
Molecular FormulaC16H17BrFNO
Molecular Weight338.22 g/mol
Exact Mass337.05
IUPAC NameN-[[2-[(5-bromo-2-fluorophenoxy)methyl]phenyl]methyl]ethanamine
SMILESCCNCc1ccccc1COc1cc(Br)ccc1F
InChIInChI=1S/C16H17BrFNO/c1-2-19-10-12-5-3-4-6-13(12)11-20-16-9-14(17)7-8-15(16)18/h3-9,19H,2,10-11H2,1H3
InChIKeyAQMNDYIZTXYOIY-UHFFFAOYSA-N
XLogP4.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.22
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-[(5-bromo-2-fluorophenoxy)methyl]phenyl]-N-ethylethanamine
CID 114676958
1-[2-[(5-bromo-2-fluorophenoxy)methyl]phenyl]-N-methylmethanamine
CID 114676917
N-[[2-[(4-bromo-2-methylphenoxy)methyl]phenyl]methyl]ethanamine
CID 63496855
N-[[2-[(2-bromo-4-fluorophenoxy)methyl]phenyl]methyl]ethanamine
CID 62451825
4-bromo-2-[(2-bromophenyl)methoxy]-1-fluorobenzene
CID 114672951
N-[[4-bromo-2-(5-bromo-2-fluorophenoxy)phenyl]methyl]ethanamine
CID 114674405
N-[[2-[(2,5-difluorophenoxy)methyl]phenyl]methyl]propan-1-amine
CID 63273146
N-[[2-[(2-chloro-4-fluorophenoxy)methyl]phenyl]methyl]ethanamine
CID 62450280
N-[[2-[(4-bromo-2-fluorophenoxy)methyl]phenyl]methyl]propan-2-amine
CID 62484259
2-[4-[(5-bromo-2-fluorophenoxy)methyl]phenyl]-N-ethylethanamine
CID 105351352
N-[[2-[(4-bromo-2,5-dichlorophenoxy)methyl]phenyl]methyl]ethanamine
CID 107660992
1-[3-[(5-bromo-2-fluorophenoxy)methyl]-4-fluorophenyl]-N-methylmethanamine
CID 107457986

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(5-bromo-2-fluorophenoxy)methyl]phenyl]methyl]ethanamine?
The IUPAC name of N-[[2-[(5-bromo-2-fluorophenoxy)methyl]phenyl]methyl]ethanamine (CID 114676831) is N-[[2-[(5-bromo-2-fluorophenoxy)methyl]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[2-[(5-bromo-2-fluorophenoxy)methyl]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[2-[(5-bromo-2-fluorophenoxy)methyl]phenyl]methyl]ethanamine is CCNCc1ccccc1COc1cc(Br)ccc1F.
What is the InChIKey of N-[[2-[(5-bromo-2-fluorophenoxy)methyl]phenyl]methyl]ethanamine?
The InChIKey is AQMNDYIZTXYOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrFNO/c1-2-19-10-12-5-3-4-6-13(12)11-20-16-9-14(17)7-8-15(16)18/h3-9,19H,2,10-11H2,1H3.
What are the key properties of N-[[2-[(5-bromo-2-fluorophenoxy)methyl]phenyl]methyl]ethanamine?
N-[[2-[(5-bromo-2-fluorophenoxy)methyl]phenyl]methyl]ethanamine has a molecular weight of 338.22 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(5-bromo-2-fluorophenoxy)methyl]phenyl]methyl]ethanamine is sourced from PubChem (CID 114676831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).