methyl 4-(4-tert-butylphenoxy)-2-(methylamino)butanoate

C16H25NO3 — CID 63040301

IUPACmethyl 4-(4-tert-butylphenoxy)-2-(methylamino)butanoate
SMILESCNC(CCOc1ccc(C(C)(C)C)cc1)C(=O)OC
InChIInChI=1S/C16H25NO3/c1-16(2,3)12-6-8-13(9-7-12)20-11-10-14(17-4)15(18)19-5/h6-9,14,17H,10-11H2,1-5H3
InChIKeyNQDRIARBUPMVFH-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.51
Rot. Bonds6

About methyl 4-(4-tert-butylphenoxy)-2-(methylamino)butanoate

methyl 4-(4-tert-butylphenoxy)-2-(methylamino)butanoate (PubChem CID 63040301) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is methyl 4-(4-tert-butylphenoxy)-2-(methylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(4-tert-butylphenoxy)-2-(methylamino)butanoate
PubChem CID63040301
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Namemethyl 4-(4-tert-butylphenoxy)-2-(methylamino)butanoate
SMILESCNC(CCOc1ccc(C(C)(C)C)cc1)C(=O)OC
InChIInChI=1S/C16H25NO3/c1-16(2,3)12-6-8-13(9-7-12)20-11-10-14(17-4)15(18)19-5/h6-9,14,17H,10-11H2,1-5H3
InChIKeyNQDRIARBUPMVFH-UHFFFAOYSA-N
XLogP2.51
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-2-(methylamino)-4-phenoxybutanoate
CID 165124826
methyl 4-[4-(hydroxymethyl)phenoxy]-2-(methylamino)butanoate
CID 63041495
methyl 2-(methylamino)-4-naphthalen-2-yloxybutanoate
CID 63041601
methyl 4-(3,5-difluorophenoxy)-2-(methylamino)butanoate
CID 63033556
methyl 4-(3-fluorophenoxy)-2-(methylamino)butanoate
CID 63040092
methyl 2-acetamido-4-(4-methoxyphenoxy)butanoate
CID 102432999
methyl 2-(ethylamino)-4-(4-propoxyphenoxy)butanoate
CID 63033883
methyl 4-(4-methylphenoxy)-2-(propan-2-ylamino)butanoate
CID 55142996
methyl 2-(ethylamino)-4-(4-methylphenoxy)butanoate
CID 63040222
methyl 2-(ethylamino)-4-(4-ethylphenoxy)butanoate
CID 63039162
4-(4-tert-butylphenoxy)butanamide
CID 82041345
4-(4-tert-butylphenoxy)-N-methylbutan-1-amine
CID 62454221

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-tert-butylphenoxy)-2-(methylamino)butanoate?
The IUPAC name of methyl 4-(4-tert-butylphenoxy)-2-(methylamino)butanoate (CID 63040301) is methyl 4-(4-tert-butylphenoxy)-2-(methylamino)butanoate.
What is the SMILES notation for methyl 4-(4-tert-butylphenoxy)-2-(methylamino)butanoate?
The canonical SMILES for methyl 4-(4-tert-butylphenoxy)-2-(methylamino)butanoate is CNC(CCOc1ccc(C(C)(C)C)cc1)C(=O)OC.
What is the InChIKey of methyl 4-(4-tert-butylphenoxy)-2-(methylamino)butanoate?
The InChIKey is NQDRIARBUPMVFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-16(2,3)12-6-8-13(9-7-12)20-11-10-14(17-4)15(18)19-5/h6-9,14,17H,10-11H2,1-5H3.
What are the key properties of methyl 4-(4-tert-butylphenoxy)-2-(methylamino)butanoate?
methyl 4-(4-tert-butylphenoxy)-2-(methylamino)butanoate has a molecular weight of 279.38 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-tert-butylphenoxy)-2-(methylamino)butanoate is sourced from PubChem (CID 63040301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).