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

C17H27NO3 — CID 115493155

IUPACmethyl 4-(4-butylphenoxy)-2-methyl-2-(methylamino)butanoate
SMILESCCCCc1ccc(OCCC(C)(NC)C(=O)OC)cc1
InChIInChI=1S/C17H27NO3/c1-5-6-7-14-8-10-15(11-9-14)21-13-12-17(2,18-3)16(19)20-4/h8-11,18H,5-7,12-13H2,1-4H3
InChIKeyYGFYPNWMWVFECG-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.95
Rot. Bonds9

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

methyl 4-(4-butylphenoxy)-2-methyl-2-(methylamino)butanoate (PubChem CID 115493155) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is methyl 4-(4-butylphenoxy)-2-methyl-2-(methylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(4-butylphenoxy)-2-methyl-2-(methylamino)butanoate
PubChem CID115493155
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Namemethyl 4-(4-butylphenoxy)-2-methyl-2-(methylamino)butanoate
SMILESCCCCc1ccc(OCCC(C)(NC)C(=O)OC)cc1
InChIInChI=1S/C17H27NO3/c1-5-6-7-14-8-10-15(11-9-14)21-13-12-17(2,18-3)16(19)20-4/h8-11,18H,5-7,12-13H2,1-4H3
InChIKeyYGFYPNWMWVFECG-UHFFFAOYSA-N
XLogP2.95
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[4-(2-hydroxyethyl)phenoxy]-2-methyl-2-(methylamino)propanoate
CID 107709939
2-amino-6-(4-butylphenoxy)-2-methylhexanamide
CID 115493137
methyl 4-[3-(methoxymethyl)phenoxy]-2-methyl-2-(methylamino)butanoate
CID 63984626
tert-butyl 3-(4-butylphenoxy)propanoate
CID 116659256
methyl 2-(4-butylphenyl)-2-methylpropanoate
CID 67631955
5-[4-(2-hydroxyethyl)phenoxy]-2-methyl-2-(methylamino)pentanamide
CID 107709955
1-butoxy-4-(3,3-dimethylbutyl)benzene
CID 167030877
6-(4-butylphenoxy)hexan-2-one
CID 115492852
methyl 3-(4-ethoxyphenyl)-2-methyl-2-(methylamino)propanoate;yttrium
CID 147443623
5-(4-butylphenoxy)-2-(ethylamino)-2-methylpentan-1-ol
CID 115493558
2-(4-octylphenoxy)ethyl 2,2,2-tribromoacetate
CID 58711530
methyl 2-amino-6-[4-(2-hydroxyethyl)phenoxy]-2-methylhexanoate
CID 107709921

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-butylphenoxy)-2-methyl-2-(methylamino)butanoate?
The IUPAC name of methyl 4-(4-butylphenoxy)-2-methyl-2-(methylamino)butanoate (CID 115493155) is methyl 4-(4-butylphenoxy)-2-methyl-2-(methylamino)butanoate.
What is the SMILES notation for methyl 4-(4-butylphenoxy)-2-methyl-2-(methylamino)butanoate?
The canonical SMILES for methyl 4-(4-butylphenoxy)-2-methyl-2-(methylamino)butanoate is CCCCc1ccc(OCCC(C)(NC)C(=O)OC)cc1.
What is the InChIKey of methyl 4-(4-butylphenoxy)-2-methyl-2-(methylamino)butanoate?
The InChIKey is YGFYPNWMWVFECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-5-6-7-14-8-10-15(11-9-14)21-13-12-17(2,18-3)16(19)20-4/h8-11,18H,5-7,12-13H2,1-4H3.
What are the key properties of methyl 4-(4-butylphenoxy)-2-methyl-2-(methylamino)butanoate?
methyl 4-(4-butylphenoxy)-2-methyl-2-(methylamino)butanoate has a molecular weight of 293.41 g/mol, XLogP of 2.95, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-butylphenoxy)-2-methyl-2-(methylamino)butanoate is sourced from PubChem (CID 115493155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).