methyl 3-[4-[(tert-butylamino)methyl]-2,6-dimethylphenoxy]propanoate

C17H27NO3 — CID 63948895

IUPACmethyl 3-[4-[(tert-butylamino)methyl]-2,6-dimethylphenoxy]propanoate
SMILESCOC(=O)CCOc1c(C)cc(CNC(C)(C)C)cc1C
InChIInChI=1S/C17H27NO3/c1-12-9-14(11-18-17(3,4)5)10-13(2)16(12)21-8-7-15(19)20-6/h9-10,18H,7-8,11H2,1-6H3
InChIKeyGBLOSAGIDCTSTM-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.13
Rot. Bonds6

About methyl 3-[4-[(tert-butylamino)methyl]-2,6-dimethylphenoxy]propanoate

methyl 3-[4-[(tert-butylamino)methyl]-2,6-dimethylphenoxy]propanoate (PubChem CID 63948895) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is methyl 3-[4-[(tert-butylamino)methyl]-2,6-dimethylphenoxy]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(tert-butylamino)methyl]-2,6-dimethylphenoxy]propanoate
PubChem CID63948895
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Namemethyl 3-[4-[(tert-butylamino)methyl]-2,6-dimethylphenoxy]propanoate
SMILESCOC(=O)CCOc1c(C)cc(CNC(C)(C)C)cc1C
InChIInChI=1S/C17H27NO3/c1-12-9-14(11-18-17(3,4)5)10-13(2)16(12)21-8-7-15(19)20-6/h9-10,18H,7-8,11H2,1-6H3
InChIKeyGBLOSAGIDCTSTM-UHFFFAOYSA-N
XLogP3.13
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[(tert-butylamino)methyl]-2,6-dimethylphenoxy]propan-1-ol
CID 63061499
1-[4-[(tert-butylamino)methyl]-2,6-dimethylphenoxy]-3-methoxypropan-2-ol
CID 63930228
methyl 3-[4-[(tert-butylamino)methyl]-2-methoxyphenoxy]propanoate
CID 63950315
methyl 3-(4-cyano-2,6-dimethylphenoxy)propanoate
CID 65454282
methyl 4-[4-[(cyclopropylamino)methyl]-2,6-dimethylphenoxy]butanoate
CID 60880078
methyl 3-[4-[(tert-butylamino)methyl]-2-chlorophenoxy]propanoate
CID 63949713
N-[[3,5-dimethyl-4-(3-methylbut-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63501581
methyl 4-[4-(2-aminopropyl)-2,6-dimethylphenoxy]butanoate
CID 60908291
2-[4-[(tert-butylamino)methyl]-2,6-dimethylphenoxy]butanoic acid
CID 64669918
methyl 4-(4-formyl-2,6-dimethylphenoxy)butanoate
CID 43378050
3-[4-(ethylaminomethyl)-2,6-dimethylphenoxy]-N-methylpropanamide
CID 62326548
methyl 3-(2-amino-4-bromo-6-methylphenoxy)propanoate
CID 79844736

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(tert-butylamino)methyl]-2,6-dimethylphenoxy]propanoate?
The IUPAC name of methyl 3-[4-[(tert-butylamino)methyl]-2,6-dimethylphenoxy]propanoate (CID 63948895) is methyl 3-[4-[(tert-butylamino)methyl]-2,6-dimethylphenoxy]propanoate.
What is the SMILES notation for methyl 3-[4-[(tert-butylamino)methyl]-2,6-dimethylphenoxy]propanoate?
The canonical SMILES for methyl 3-[4-[(tert-butylamino)methyl]-2,6-dimethylphenoxy]propanoate is COC(=O)CCOc1c(C)cc(CNC(C)(C)C)cc1C.
What is the InChIKey of methyl 3-[4-[(tert-butylamino)methyl]-2,6-dimethylphenoxy]propanoate?
The InChIKey is GBLOSAGIDCTSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-12-9-14(11-18-17(3,4)5)10-13(2)16(12)21-8-7-15(19)20-6/h9-10,18H,7-8,11H2,1-6H3.
What are the key properties of methyl 3-[4-[(tert-butylamino)methyl]-2,6-dimethylphenoxy]propanoate?
methyl 3-[4-[(tert-butylamino)methyl]-2,6-dimethylphenoxy]propanoate has a molecular weight of 293.41 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(tert-butylamino)methyl]-2,6-dimethylphenoxy]propanoate is sourced from PubChem (CID 63948895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).