methyl 4-(5-amino-2-methoxy-3-methylphenoxy)butanoate

C13H19NO4 — CID 57279773

IUPACmethyl 4-(5-amino-2-methoxy-3-methylphenoxy)butanoate
SMILESCOC(=O)CCCOc1cc(N)cc(C)c1OC
InChIInChI=1S/C13H19NO4/c1-9-7-10(14)8-11(13(9)17-3)18-6-4-5-12(15)16-2/h7-8H,4-6,14H2,1-3H3
InChIKeyPKIIJNUESVONNR-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.92
Rot. Bonds6

About methyl 4-(5-amino-2-methoxy-3-methylphenoxy)butanoate

methyl 4-(5-amino-2-methoxy-3-methylphenoxy)butanoate (PubChem CID 57279773) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is methyl 4-(5-amino-2-methoxy-3-methylphenoxy)butanoate.

Molecular Properties

Compound Namemethyl 4-(5-amino-2-methoxy-3-methylphenoxy)butanoate
PubChem CID57279773
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Namemethyl 4-(5-amino-2-methoxy-3-methylphenoxy)butanoate
SMILESCOC(=O)CCCOc1cc(N)cc(C)c1OC
InChIInChI=1S/C13H19NO4/c1-9-7-10(14)8-11(13(9)17-3)18-6-4-5-12(15)16-2/h7-8H,4-6,14H2,1-3H3
InChIKeyPKIIJNUESVONNR-UHFFFAOYSA-N
XLogP1.92
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(5-amino-2,3-dimethoxyphenoxy)butanoic acid;hydrochloride
CID 159677080
methyl 4-(2-amino-3-methylphenoxy)butanoate
CID 43437986
methyl 4-(4-formyl-2,6-dimethylphenoxy)butanoate
CID 43378050
methyl 4-(4-amino-2-chlorophenoxy)butanoate
CID 43377677
methyl 3-(5-amino-2-methoxyphenoxy)propanoate
CID 63948668
(4-methoxy-4-oxobutyl) 3,5-diaminobenzoate
CID 61321796
methyl 4-[4-(2-aminopropyl)-2,6-dimethylphenoxy]butanoate
CID 60908291
ethane;methyl 4-(3,4,5-trimethylphenoxy)butanoate
CID 156857087
methyl 4-(2,3-dimethylphenoxy)butanoate
CID 43378041
ethane;ethyl 4-(5-amino-2-methylphenoxy)butanoate
CID 143753454
methyl 4-(2-formyl-4-methylphenoxy)butanoate
CID 63324744
methyl 4-[9,10-dimethoxy-6-(4-methoxy-4-oxobutoxy)anthracen-2-yl]oxybutanoate
CID 159620499

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-amino-2-methoxy-3-methylphenoxy)butanoate?
The IUPAC name of methyl 4-(5-amino-2-methoxy-3-methylphenoxy)butanoate (CID 57279773) is methyl 4-(5-amino-2-methoxy-3-methylphenoxy)butanoate.
What is the SMILES notation for methyl 4-(5-amino-2-methoxy-3-methylphenoxy)butanoate?
The canonical SMILES for methyl 4-(5-amino-2-methoxy-3-methylphenoxy)butanoate is COC(=O)CCCOc1cc(N)cc(C)c1OC.
What is the InChIKey of methyl 4-(5-amino-2-methoxy-3-methylphenoxy)butanoate?
The InChIKey is PKIIJNUESVONNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-9-7-10(14)8-11(13(9)17-3)18-6-4-5-12(15)16-2/h7-8H,4-6,14H2,1-3H3.
What are the key properties of methyl 4-(5-amino-2-methoxy-3-methylphenoxy)butanoate?
methyl 4-(5-amino-2-methoxy-3-methylphenoxy)butanoate has a molecular weight of 253.30 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-amino-2-methoxy-3-methylphenoxy)butanoate is sourced from PubChem (CID 57279773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).