methyl 4-[2-ethoxy-6-(ethylaminomethyl)phenoxy]butanoate

C16H25NO4 — CID 60880960

IUPACmethyl 4-[2-ethoxy-6-(ethylaminomethyl)phenoxy]butanoate
SMILESCCNCc1cccc(OCC)c1OCCCC(=O)OC
InChIInChI=1S/C16H25NO4/c1-4-17-12-13-8-6-9-14(20-5-2)16(13)21-11-7-10-15(18)19-3/h6,8-9,17H,4-5,7,10-12H2,1-3H3
InChIKeyACEVNNOUSSCLHW-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.53
Rot. Bonds10

About methyl 4-[2-ethoxy-6-(ethylaminomethyl)phenoxy]butanoate

methyl 4-[2-ethoxy-6-(ethylaminomethyl)phenoxy]butanoate (PubChem CID 60880960) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is methyl 4-[2-ethoxy-6-(ethylaminomethyl)phenoxy]butanoate.

Molecular Properties

Compound Namemethyl 4-[2-ethoxy-6-(ethylaminomethyl)phenoxy]butanoate
PubChem CID60880960
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Namemethyl 4-[2-ethoxy-6-(ethylaminomethyl)phenoxy]butanoate
SMILESCCNCc1cccc(OCC)c1OCCCC(=O)OC
InChIInChI=1S/C16H25NO4/c1-4-17-12-13-8-6-9-14(20-5-2)16(13)21-11-7-10-15(18)19-3/h6,8-9,17H,4-5,7,10-12H2,1-3H3
InChIKeyACEVNNOUSSCLHW-UHFFFAOYSA-N
XLogP2.53
TPSA56.79 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 ≤ 52.53
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

N-[(2,3-diethoxyphenyl)methyl]ethanamine
CID 43278924
methyl 3-[2-(aminomethyl)-6-ethoxyphenoxy]propanoate
CID 63949294
2-[2-ethoxy-6-(ethylaminomethyl)phenoxy]acetic acid
CID 102535781
2-[2-ethoxy-6-(ethylaminomethyl)phenoxy]acetamide
CID 43278938
methyl 3-[2-bromo-6-(ethylaminomethyl)phenoxy]propanoate
CID 63949097
N-[(3-ethoxy-2-hept-6-enoxyphenyl)methyl]ethanamine
CID 107006070
N-[[3-methoxy-2-(2-methoxyethoxy)phenyl]methyl]ethanamine
CID 43471950
methyl 4-[2-bromo-6-(propylaminomethyl)phenoxy]butanoate
CID 61390551
methyl 4-[2-chloro-6-(propylaminomethyl)phenoxy]butanoate
CID 115953074
1-[2-ethoxy-6-(ethylaminomethyl)phenoxy]-2-methylpropan-2-ol
CID 60881705
N-[[2-(3-fluoropropoxy)-3-methoxyphenyl]methyl]ethanamine
CID 81106283
2-[2-ethoxy-6-(ethylaminomethyl)phenoxy]acetonitrile
CID 60882840

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-ethoxy-6-(ethylaminomethyl)phenoxy]butanoate?
The IUPAC name of methyl 4-[2-ethoxy-6-(ethylaminomethyl)phenoxy]butanoate (CID 60880960) is methyl 4-[2-ethoxy-6-(ethylaminomethyl)phenoxy]butanoate.
What is the SMILES notation for methyl 4-[2-ethoxy-6-(ethylaminomethyl)phenoxy]butanoate?
The canonical SMILES for methyl 4-[2-ethoxy-6-(ethylaminomethyl)phenoxy]butanoate is CCNCc1cccc(OCC)c1OCCCC(=O)OC.
What is the InChIKey of methyl 4-[2-ethoxy-6-(ethylaminomethyl)phenoxy]butanoate?
The InChIKey is ACEVNNOUSSCLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-4-17-12-13-8-6-9-14(20-5-2)16(13)21-11-7-10-15(18)19-3/h6,8-9,17H,4-5,7,10-12H2,1-3H3.
What are the key properties of methyl 4-[2-ethoxy-6-(ethylaminomethyl)phenoxy]butanoate?
methyl 4-[2-ethoxy-6-(ethylaminomethyl)phenoxy]butanoate has a molecular weight of 295.38 g/mol, XLogP of 2.53, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-ethoxy-6-(ethylaminomethyl)phenoxy]butanoate is sourced from PubChem (CID 60880960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).