methyl 4-[2-[(tert-butylamino)methyl]-4-methylphenoxy]butanoate

C17H27NO3 — CID 63326685

IUPACmethyl 4-[2-[(tert-butylamino)methyl]-4-methylphenoxy]butanoate
SMILESCOC(=O)CCCOc1ccc(C)cc1CNC(C)(C)C
InChIInChI=1S/C17H27NO3/c1-13-8-9-15(21-10-6-7-16(19)20-5)14(11-13)12-18-17(2,3)4/h8-9,11,18H,6-7,10,12H2,1-5H3
InChIKeyURPLDKSTYGMMAJ-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.22
Rot. Bonds7

About methyl 4-[2-[(tert-butylamino)methyl]-4-methylphenoxy]butanoate

methyl 4-[2-[(tert-butylamino)methyl]-4-methylphenoxy]butanoate (PubChem CID 63326685) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is methyl 4-[2-[(tert-butylamino)methyl]-4-methylphenoxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-[(tert-butylamino)methyl]-4-methylphenoxy]butanoate
PubChem CID63326685
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Namemethyl 4-[2-[(tert-butylamino)methyl]-4-methylphenoxy]butanoate
SMILESCOC(=O)CCCOc1ccc(C)cc1CNC(C)(C)C
InChIInChI=1S/C17H27NO3/c1-13-8-9-15(21-10-6-7-16(19)20-5)14(11-13)12-18-17(2,3)4/h8-9,11,18H,6-7,10,12H2,1-5H3
InChIKeyURPLDKSTYGMMAJ-UHFFFAOYSA-N
XLogP3.22
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[4-bromo-2-[(tert-butylamino)methyl]phenoxy]butanoate
CID 63057679
methyl 4-[2-[(2-methoxyethylamino)methyl]-4-methylphenoxy]butanoate
CID 63324887
4-[2-[(tert-butylamino)methyl]-4-methylphenoxy]butan-1-ol
CID 63326937
methyl 3-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]propanoate
CID 63949714
2-methyl-N-[[5-methyl-2-(2-methylsulfanylethoxy)phenyl]methyl]propan-2-amine
CID 113473409
methyl 4-(2-formyl-4-methylphenoxy)butanoate
CID 63324744
methyl 4-[2-[(1S)-1-hydroxyethyl]-4-methylphenoxy]butanoate
CID 78933644
1-[2-[(tert-butylamino)methyl]-4-methylphenoxy]propan-2-ol
CID 63326862
1-[2-[(tert-butylamino)methyl]-4-methylphenoxy]-2-methylbutan-2-ol
CID 114492105
2-[2-[(tert-butylamino)methyl]-4-methylphenoxy]-N-cyclopropylacetamide
CID 63326986
2-[2-[(tert-butylamino)methyl]-4-methylphenoxy]acetonitrile
CID 63326558
3-[2-[(tert-butylamino)methyl]-4-chlorophenoxy]propanamide
CID 63056878

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(tert-butylamino)methyl]-4-methylphenoxy]butanoate?
The IUPAC name of methyl 4-[2-[(tert-butylamino)methyl]-4-methylphenoxy]butanoate (CID 63326685) is methyl 4-[2-[(tert-butylamino)methyl]-4-methylphenoxy]butanoate.
What is the SMILES notation for methyl 4-[2-[(tert-butylamino)methyl]-4-methylphenoxy]butanoate?
The canonical SMILES for methyl 4-[2-[(tert-butylamino)methyl]-4-methylphenoxy]butanoate is COC(=O)CCCOc1ccc(C)cc1CNC(C)(C)C.
What is the InChIKey of methyl 4-[2-[(tert-butylamino)methyl]-4-methylphenoxy]butanoate?
The InChIKey is URPLDKSTYGMMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-13-8-9-15(21-10-6-7-16(19)20-5)14(11-13)12-18-17(2,3)4/h8-9,11,18H,6-7,10,12H2,1-5H3.
What are the key properties of methyl 4-[2-[(tert-butylamino)methyl]-4-methylphenoxy]butanoate?
methyl 4-[2-[(tert-butylamino)methyl]-4-methylphenoxy]butanoate has a molecular weight of 293.41 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(tert-butylamino)methyl]-4-methylphenoxy]butanoate is sourced from PubChem (CID 63326685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).