methyl 3-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-2-methylpropanoate

C16H25NO3 — CID 60682012

IUPACmethyl 3-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)CCOc1cc(C)cc(C)c1
InChIInChI=1S/C16H25NO3/c1-12-8-13(2)10-15(9-12)20-7-6-17(4)11-14(3)16(18)19-5/h8-10,14H,6-7,11H2,1-5H3
InChIKeyGACOLJPHFZIULP-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.42
Rot. Bonds7

About methyl 3-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-2-methylpropanoate

methyl 3-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-2-methylpropanoate (PubChem CID 60682012) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is methyl 3-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-2-methylpropanoate
PubChem CID60682012
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Namemethyl 3-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)CCOc1cc(C)cc(C)c1
InChIInChI=1S/C16H25NO3/c1-12-8-13(2)10-15(9-12)20-7-6-17(4)11-14(3)16(18)19-5/h8-10,14H,6-7,11H2,1-5H3
InChIKeyGACOLJPHFZIULP-UHFFFAOYSA-N
XLogP2.42
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[2-(4-fluorophenoxy)ethyl-methylamino]-2-methylpropanoate
CID 60681956
methyl 3-[2-(2-methoxyphenoxy)ethyl-methylamino]-2-methylpropanoate
CID 60965015
ethyl 2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]acetate
CID 60676948
methyl (2S)-2-[3-(3,5-dimethylphenoxy)propanoylamino]propanoate
CID 87040329
methyl 3-[(3,5-dimethylbenzoyl)-methylamino]-2-methylpropanoate
CID 55007974
N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-2-(methylamino)propanamide
CID 62639499
methyl 2-amino-4-(3,5-dimethylphenoxy)butanoate
CID 63041209
methyl 2-methyl-3-[methyl-[2-(3-methylbutoxy)ethyl]amino]propanoate
CID 61066835
2-amino-N-[2-(3,5-dimethylphenoxy)ethyl]-N-methylacetamide
CID 54869826
methyl 2-methyl-3-[methyl-[(4-methylphenyl)methyl]amino]propanoate
CID 43398385
N-[2-(3,5-dimethylphenoxy)ethyl]-2,2-difluoro-N-methylacetamide
CID 113219438
(2S,3S)-2-[[2-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-2-oxoethyl]amino]-3-methylpentanoic acid
CID 122100129

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-2-methylpropanoate?
The IUPAC name of methyl 3-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-2-methylpropanoate (CID 60682012) is methyl 3-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-2-methylpropanoate is COC(=O)C(C)CN(C)CCOc1cc(C)cc(C)c1.
What is the InChIKey of methyl 3-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-2-methylpropanoate?
The InChIKey is GACOLJPHFZIULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-12-8-13(2)10-15(9-12)20-7-6-17(4)11-14(3)16(18)19-5/h8-10,14H,6-7,11H2,1-5H3.
What are the key properties of methyl 3-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-2-methylpropanoate?
methyl 3-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-2-methylpropanoate has a molecular weight of 279.38 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(3,5-dimethylphenoxy)ethyl-methylamino]-2-methylpropanoate is sourced from PubChem (CID 60682012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).