2-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propanoic acid

C18H19BrFNO4 — CID 66527723

IUPAC2-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propanoic acid
SMILESCOc1cc(CNC(C)C(=O)O)cc(Br)c1OCc1ccccc1F
InChIInChI=1S/C18H19BrFNO4/c1-11(18(22)23)21-9-12-7-14(19)17(16(8-12)24-2)25-10-13-5-3-4-6-15(13)20/h3-8,11,21H,9-10H2,1-2H3,(H,22,23)
InChIKeyWKPLIMMRWCLFRV-UHFFFAOYSA-N
MW412.26 g/mol
LogP3.74
Rot. Bonds8

About 2-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propanoic acid

2-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propanoic acid (PubChem CID 66527723) has the molecular formula C18H19BrFNO4 and a molecular weight of 412.26 g/mol. Its IUPAC name is 2-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propanoic acid
PubChem CID66527723
Molecular FormulaC18H19BrFNO4
Molecular Weight412.26 g/mol
Exact Mass411.05
IUPAC Name2-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propanoic acid
SMILESCOc1cc(CNC(C)C(=O)O)cc(Br)c1OCc1ccccc1F
InChIInChI=1S/C18H19BrFNO4/c1-11(18(22)23)21-9-12-7-14(19)17(16(8-12)24-2)25-10-13-5-3-4-6-15(13)20/h3-8,11,21H,9-10H2,1-2H3,(H,22,23)
InChIKeyWKPLIMMRWCLFRV-UHFFFAOYSA-N
XLogP3.74
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.26
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]-3-(1H-indol-3-yl)propanoic acid
CID 124546784
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-ethylaniline
CID 126117467
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylethanamine
CID 4715760
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine;hydrochloride
CID 17292996
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methoxyethanamine
CID 4720764
(2R)-N-[[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 40726029
N'-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N-ethylpropane-1,3-diamine
CID 17215522
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-1-amine;hydrochloride
CID 17289467
2-[[2-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propanoic acid
CID 66529359
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]pentan-1-amine;hydrochloride
CID 17291010
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-2,4-dimethylaniline
CID 126128067
N-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]heptan-1-amine;hydrochloride
CID 17291218

Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propanoic acid?
The IUPAC name of 2-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propanoic acid (CID 66527723) is 2-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propanoic acid.
What is the SMILES notation for 2-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propanoic acid?
The canonical SMILES for 2-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propanoic acid is COc1cc(CNC(C)C(=O)O)cc(Br)c1OCc1ccccc1F.
What is the InChIKey of 2-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propanoic acid?
The InChIKey is WKPLIMMRWCLFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrFNO4/c1-11(18(22)23)21-9-12-7-14(19)17(16(8-12)24-2)25-10-13-5-3-4-6-15(13)20/h3-8,11,21H,9-10H2,1-2H3,(H,22,23).
What are the key properties of 2-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propanoic acid?
2-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propanoic acid has a molecular weight of 412.26 g/mol, XLogP of 3.74, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylamino]propanoic acid is sourced from PubChem (CID 66527723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).