methyl 2-[3-[[(4-tert-butylphenyl)methylamino]methyl]phenoxy]acetate

C21H27NO3 — CID 54144555

IUPACmethyl 2-[3-[[(4-tert-butylphenyl)methylamino]methyl]phenoxy]acetate
SMILESCOC(=O)COc1cccc(CNCc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C21H27NO3/c1-21(2,3)18-10-8-16(9-11-18)13-22-14-17-6-5-7-19(12-17)25-15-20(23)24-4/h5-12,22H,13-15H2,1-4H3
InChIKeyODKXNAQKOKPEOT-UHFFFAOYSA-N
MW341.45 g/mol
LogP3.83
Rot. Bonds7

About methyl 2-[3-[[(4-tert-butylphenyl)methylamino]methyl]phenoxy]acetate

methyl 2-[3-[[(4-tert-butylphenyl)methylamino]methyl]phenoxy]acetate (PubChem CID 54144555) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is methyl 2-[3-[[(4-tert-butylphenyl)methylamino]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[[(4-tert-butylphenyl)methylamino]methyl]phenoxy]acetate
PubChem CID54144555
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Namemethyl 2-[3-[[(4-tert-butylphenyl)methylamino]methyl]phenoxy]acetate
SMILESCOC(=O)COc1cccc(CNCc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C21H27NO3/c1-21(2,3)18-10-8-16(9-11-18)13-22-14-17-6-5-7-19(12-17)25-15-20(23)24-4/h5-12,22H,13-15H2,1-4H3
InChIKeyODKXNAQKOKPEOT-UHFFFAOYSA-N
XLogP3.83
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[3-(ethylaminomethyl)phenoxy]acetate
CID 60882225
methyl 2-[3-[(2-methylpropylamino)methyl]phenoxy]acetate
CID 63057754
1-(4-tert-butylphenyl)-N-[[3-(2-phenoxyethoxy)phenyl]methyl]methanamine
CID 54804575
1-(4-tert-butylphenyl)-N-[[3-(2-phenylethoxy)phenyl]methyl]methanamine
CID 54804574
methyl 2-[3-(2-methoxy-2-oxoethoxy)phenoxy]acetate
CID 6420588
methyl 2-[3-[[(1-aminocyclopropanecarbonyl)amino]methyl]phenoxy]acetate
CID 119787093
methyl 2-[3-[[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]methyl]phenoxy]acetate;hydrochloride
CID 119787116
tert-butyl 2-[3-[[(4-pyrazin-2-ylphenyl)methylamino]methyl]phenoxy]acetate
CID 54174241
methyl 2-[3-[[(4-tert-butylphenyl)methylamino]methyl]phenyl]propanoate
CID 150702826
methyl 2-[3-[2-(methylamino)ethyl]phenoxy]acetate
CID 59419918
methyl 2-[3-(4-oxobutyl)phenoxy]acetate
CID 21221318
tert-butyl 2-[3-[[(4-imidazol-1-ylphenyl)methylamino]methyl]phenoxy]acetate
CID 54411937

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[[(4-tert-butylphenyl)methylamino]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[3-[[(4-tert-butylphenyl)methylamino]methyl]phenoxy]acetate (CID 54144555) is methyl 2-[3-[[(4-tert-butylphenyl)methylamino]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[3-[[(4-tert-butylphenyl)methylamino]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[3-[[(4-tert-butylphenyl)methylamino]methyl]phenoxy]acetate is COC(=O)COc1cccc(CNCc2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of methyl 2-[3-[[(4-tert-butylphenyl)methylamino]methyl]phenoxy]acetate?
The InChIKey is ODKXNAQKOKPEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-21(2,3)18-10-8-16(9-11-18)13-22-14-17-6-5-7-19(12-17)25-15-20(23)24-4/h5-12,22H,13-15H2,1-4H3.
What are the key properties of methyl 2-[3-[[(4-tert-butylphenyl)methylamino]methyl]phenoxy]acetate?
methyl 2-[3-[[(4-tert-butylphenyl)methylamino]methyl]phenoxy]acetate has a molecular weight of 341.45 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[[(4-tert-butylphenyl)methylamino]methyl]phenoxy]acetate is sourced from PubChem (CID 54144555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).