methyl 2-[4-[3-(aminomethyl)-5-fluorophenoxy]-2-methylphenoxy]acetate

C17H18FNO4 — CID 69115224

IUPACmethyl 2-[4-[3-(aminomethyl)-5-fluorophenoxy]-2-methylphenoxy]acetate
SMILESCOC(=O)COc1ccc(Oc2cc(F)cc(CN)c2)cc1C
InChIInChI=1S/C17H18FNO4/c1-11-5-14(3-4-16(11)22-10-17(20)21-2)23-15-7-12(9-19)6-13(18)8-15/h3-8H,9-10,19H2,1-2H3
InChIKeyXYYSMZCQVJTKBQ-UHFFFAOYSA-N
MW319.33 g/mol
LogP2.94
Rot. Bonds6

About methyl 2-[4-[3-(aminomethyl)-5-fluorophenoxy]-2-methylphenoxy]acetate

methyl 2-[4-[3-(aminomethyl)-5-fluorophenoxy]-2-methylphenoxy]acetate (PubChem CID 69115224) has the molecular formula C17H18FNO4 and a molecular weight of 319.33 g/mol. Its IUPAC name is methyl 2-[4-[3-(aminomethyl)-5-fluorophenoxy]-2-methylphenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[3-(aminomethyl)-5-fluorophenoxy]-2-methylphenoxy]acetate
PubChem CID69115224
Molecular FormulaC17H18FNO4
Molecular Weight319.33 g/mol
Exact Mass319.12
IUPAC Namemethyl 2-[4-[3-(aminomethyl)-5-fluorophenoxy]-2-methylphenoxy]acetate
SMILESCOC(=O)COc1ccc(Oc2cc(F)cc(CN)c2)cc1C
InChIInChI=1S/C17H18FNO4/c1-11-5-14(3-4-16(11)22-10-17(20)21-2)23-15-7-12(9-19)6-13(18)8-15/h3-8H,9-10,19H2,1-2H3
InChIKeyXYYSMZCQVJTKBQ-UHFFFAOYSA-N
XLogP2.94
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[4-[3-bromo-5-(2-methylpropoxy)phenoxy]-2-methylphenoxy]acetate
CID 67024331
methyl 2-(2,4-difluorophenoxy)acetate
CID 23434554
2-[3-[3-(aminomethyl)-5-fluorophenoxy]phenyl]acetic acid
CID 140512656
methyl 2-(4-fluorophenoxy)acetate
CID 580550
[3-(2-tert-butyl-4-methylphenoxy)-5-fluorophenyl]methanamine
CID 102814455
methyl 2-[4-[[2-(2,4-dimethylphenoxy)acetyl]amino]phenoxy]acetate
CID 894367
methyl 2-[4-[3-[(1R)-1-aminoethyl]-5-fluorophenoxy]-2-methylphenoxy]-2-methylpropanoate
CID 90732746
[3-(4-chloro-2,6-dimethylphenoxy)-5-fluorophenyl]methanamine
CID 106531191
methyl 2-(5-amino-2-methylphenoxy)acetate
CID 43520245
methyl 2-[[2-(aminomethyl)-6-methyl-3-pyridinyl]oxy]acetate
CID 79151411
methyl 2-[2-fluoro-4-(methylaminomethyl)phenoxy]acetate
CID 107686567
methyl 2-[4-(butylaminomethyl)-2-methylphenoxy]acetate
CID 58622898

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[3-(aminomethyl)-5-fluorophenoxy]-2-methylphenoxy]acetate?
The IUPAC name of methyl 2-[4-[3-(aminomethyl)-5-fluorophenoxy]-2-methylphenoxy]acetate (CID 69115224) is methyl 2-[4-[3-(aminomethyl)-5-fluorophenoxy]-2-methylphenoxy]acetate.
What is the SMILES notation for methyl 2-[4-[3-(aminomethyl)-5-fluorophenoxy]-2-methylphenoxy]acetate?
The canonical SMILES for methyl 2-[4-[3-(aminomethyl)-5-fluorophenoxy]-2-methylphenoxy]acetate is COC(=O)COc1ccc(Oc2cc(F)cc(CN)c2)cc1C.
What is the InChIKey of methyl 2-[4-[3-(aminomethyl)-5-fluorophenoxy]-2-methylphenoxy]acetate?
The InChIKey is XYYSMZCQVJTKBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNO4/c1-11-5-14(3-4-16(11)22-10-17(20)21-2)23-15-7-12(9-19)6-13(18)8-15/h3-8H,9-10,19H2,1-2H3.
What are the key properties of methyl 2-[4-[3-(aminomethyl)-5-fluorophenoxy]-2-methylphenoxy]acetate?
methyl 2-[4-[3-(aminomethyl)-5-fluorophenoxy]-2-methylphenoxy]acetate has a molecular weight of 319.33 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[3-(aminomethyl)-5-fluorophenoxy]-2-methylphenoxy]acetate is sourced from PubChem (CID 69115224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).