methyl 4-[2-(2-aminoethyl)-5-propoxyphenoxy]butanoate

C16H25NO4 — CID 60905380

IUPACmethyl 4-[2-(2-aminoethyl)-5-propoxyphenoxy]butanoate
SMILESCCCOc1ccc(CCN)c(OCCCC(=O)OC)c1
InChIInChI=1S/C16H25NO4/c1-3-10-20-14-7-6-13(8-9-17)15(12-14)21-11-4-5-16(18)19-2/h6-7,12H,3-5,8-11,17H2,1-2H3
InChIKeyJKYKAHADUFXSEK-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.31
Rot. Bonds10

About methyl 4-[2-(2-aminoethyl)-5-propoxyphenoxy]butanoate

methyl 4-[2-(2-aminoethyl)-5-propoxyphenoxy]butanoate (PubChem CID 60905380) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is methyl 4-[2-(2-aminoethyl)-5-propoxyphenoxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-(2-aminoethyl)-5-propoxyphenoxy]butanoate
PubChem CID60905380
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Namemethyl 4-[2-(2-aminoethyl)-5-propoxyphenoxy]butanoate
SMILESCCCOc1ccc(CCN)c(OCCCC(=O)OC)c1
InChIInChI=1S/C16H25NO4/c1-3-10-20-14-7-6-13(8-9-17)15(12-14)21-11-4-5-16(18)19-2/h6-7,12H,3-5,8-11,17H2,1-2H3
InChIKeyJKYKAHADUFXSEK-UHFFFAOYSA-N
XLogP2.31
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2,4-dipropoxyphenyl)propanoate
CID 82551369
2-[2-(2-aminoethyl)-5-propoxyphenoxy]acetamide
CID 54931076
3-[2-(2-aminoethyl)-5-propoxyphenoxy]-N,N-dimethylpropan-1-amine
CID 114526282
2-[2-(2-aminoethyl)-5-propoxyphenoxy]-N-(cyanomethyl)acetamide
CID 60905856
2-(2-butoxy-4-methoxyphenyl)ethanamine
CID 20985365
methyl 3-(2-methyl-4-propoxyphenyl)propanoate
CID 82553676
2-[2-(2-methylpropoxy)-4-propoxyphenyl]ethanamine
CID 60905266
2-(2-pent-3-ynoxy-4-propoxyphenyl)ethanamine
CID 104807530
methyl 4-[5-methoxy-2-(propylaminomethyl)phenoxy]butanoate
CID 61269092
3-[4-(4-methoxy-4-oxobutoxy)-2-(5-methylsulfonyloxypentoxy)phenyl]propanoic acid
CID 19922034
(2-butoxy-4-propoxyphenyl)methanamine
CID 43472095
2-[2-(2-butoxyethoxy)-4-methoxyphenyl]ethanamine
CID 61483570

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2-aminoethyl)-5-propoxyphenoxy]butanoate?
The IUPAC name of methyl 4-[2-(2-aminoethyl)-5-propoxyphenoxy]butanoate (CID 60905380) is methyl 4-[2-(2-aminoethyl)-5-propoxyphenoxy]butanoate.
What is the SMILES notation for methyl 4-[2-(2-aminoethyl)-5-propoxyphenoxy]butanoate?
The canonical SMILES for methyl 4-[2-(2-aminoethyl)-5-propoxyphenoxy]butanoate is CCCOc1ccc(CCN)c(OCCCC(=O)OC)c1.
What is the InChIKey of methyl 4-[2-(2-aminoethyl)-5-propoxyphenoxy]butanoate?
The InChIKey is JKYKAHADUFXSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-3-10-20-14-7-6-13(8-9-17)15(12-14)21-11-4-5-16(18)19-2/h6-7,12H,3-5,8-11,17H2,1-2H3.
What are the key properties of methyl 4-[2-(2-aminoethyl)-5-propoxyphenoxy]butanoate?
methyl 4-[2-(2-aminoethyl)-5-propoxyphenoxy]butanoate has a molecular weight of 295.38 g/mol, XLogP of 2.31, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2-aminoethyl)-5-propoxyphenoxy]butanoate is sourced from PubChem (CID 60905380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).