ethyl 2-[2-methyl-6-(propylaminomethyl)phenoxy]propanoate

C16H25NO3 — CID 115952848

IUPACethyl 2-[2-methyl-6-(propylaminomethyl)phenoxy]propanoate
SMILESCCCNCc1cccc(C)c1OC(C)C(=O)OCC
InChIInChI=1S/C16H25NO3/c1-5-10-17-11-14-9-7-8-12(3)15(14)20-13(4)16(18)19-6-2/h7-9,13,17H,5-6,10-11H2,1-4H3
InChIKeyZEXROCXIBBRCNL-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.83
Rot. Bonds8

About ethyl 2-[2-methyl-6-(propylaminomethyl)phenoxy]propanoate

ethyl 2-[2-methyl-6-(propylaminomethyl)phenoxy]propanoate (PubChem CID 115952848) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is ethyl 2-[2-methyl-6-(propylaminomethyl)phenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[2-methyl-6-(propylaminomethyl)phenoxy]propanoate
PubChem CID115952848
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Nameethyl 2-[2-methyl-6-(propylaminomethyl)phenoxy]propanoate
SMILESCCCNCc1cccc(C)c1OC(C)C(=O)OCC
InChIInChI=1S/C16H25NO3/c1-5-10-17-11-14-9-7-8-12(3)15(14)20-13(4)16(18)19-6-2/h7-9,13,17H,5-6,10-11H2,1-4H3
InChIKeyZEXROCXIBBRCNL-UHFFFAOYSA-N
XLogP2.83
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(ethylaminomethyl)-6-methylphenoxy]propanamide
CID 112609092
ethyl 2-[2-chloro-6-[(2-methoxyethylamino)methyl]phenoxy]propanoate
CID 115954967
N-[[3-methyl-2-(1-phenylethoxy)phenyl]methyl]propan-1-amine
CID 115952747
N-methyl-2-[2-methyl-6-(propylaminomethyl)phenoxy]-N-propan-2-ylacetamide
CID 115952798
2-[2-methyl-6-(propylaminomethyl)phenoxy]-N-propan-2-ylacetamide
CID 115952813
2-[2-(hydroxymethyl)-6-methylphenoxy]-N-propylpropanamide
CID 112612370
N-cyclopropyl-2-[2-(ethylaminomethyl)-6-methylphenoxy]propanamide
CID 115952731
ethyl (2S)-2-(2,6-dipropylphenoxy)propanoate
CID 125497853
methyl 3-[2-methyl-6-(propylaminomethyl)phenoxy]propanoate
CID 112609166
ethyl 2-[3-chloro-2-(propylaminomethyl)phenoxy]propanoate
CID 114319515
ethyl (2R)-2-(2-methylnaphthalen-1-yl)oxypropanoate
CID 125497694
N-[[2-(2,6-dimethylphenoxy)phenyl]methyl]propan-1-amine
CID 43282629

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-methyl-6-(propylaminomethyl)phenoxy]propanoate?
The IUPAC name of ethyl 2-[2-methyl-6-(propylaminomethyl)phenoxy]propanoate (CID 115952848) is ethyl 2-[2-methyl-6-(propylaminomethyl)phenoxy]propanoate.
What is the SMILES notation for ethyl 2-[2-methyl-6-(propylaminomethyl)phenoxy]propanoate?
The canonical SMILES for ethyl 2-[2-methyl-6-(propylaminomethyl)phenoxy]propanoate is CCCNCc1cccc(C)c1OC(C)C(=O)OCC.
What is the InChIKey of ethyl 2-[2-methyl-6-(propylaminomethyl)phenoxy]propanoate?
The InChIKey is ZEXROCXIBBRCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-5-10-17-11-14-9-7-8-12(3)15(14)20-13(4)16(18)19-6-2/h7-9,13,17H,5-6,10-11H2,1-4H3.
What are the key properties of ethyl 2-[2-methyl-6-(propylaminomethyl)phenoxy]propanoate?
ethyl 2-[2-methyl-6-(propylaminomethyl)phenoxy]propanoate has a molecular weight of 279.38 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-methyl-6-(propylaminomethyl)phenoxy]propanoate is sourced from PubChem (CID 115952848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).