ethyl 2-[4-(butylaminomethyl)-2-methylphenoxy]acetate

C16H25NO3 — CID 58622846

IUPACethyl 2-[4-(butylaminomethyl)-2-methylphenoxy]acetate
SMILESCCCCNCc1ccc(OCC(=O)OCC)c(C)c1
InChIInChI=1S/C16H25NO3/c1-4-6-9-17-11-14-7-8-15(13(3)10-14)20-12-16(18)19-5-2/h7-8,10,17H,4-6,9,11-12H2,1-3H3
InChIKeyGXLGIYBBQXTODC-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.83
Rot. Bonds9

About ethyl 2-[4-(butylaminomethyl)-2-methylphenoxy]acetate

ethyl 2-[4-(butylaminomethyl)-2-methylphenoxy]acetate (PubChem CID 58622846) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is ethyl 2-[4-(butylaminomethyl)-2-methylphenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(butylaminomethyl)-2-methylphenoxy]acetate
PubChem CID58622846
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Nameethyl 2-[4-(butylaminomethyl)-2-methylphenoxy]acetate
SMILESCCCCNCc1ccc(OCC(=O)OCC)c(C)c1
InChIInChI=1S/C16H25NO3/c1-4-6-9-17-11-14-7-8-15(13(3)10-14)20-12-16(18)19-5-2/h7-8,10,17H,4-6,9,11-12H2,1-3H3
InChIKeyGXLGIYBBQXTODC-UHFFFAOYSA-N
XLogP2.83
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
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': 'anisol_B(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-(butylaminomethyl)-2-methylphenoxy]acetate
CID 58622898
ethyl 2-(2-methyl-4-propylphenoxy)acetate
CID 134426346
[4-(butylaminomethyl)-2-methylphenyl] butanoate
CID 90816784
ethyl 2-[2-bromo-4-(ethylaminomethyl)phenoxy]acetate
CID 63047063
2-[4-(butylaminomethyl)-2-methoxyphenoxy]acetamide;hydrochloride
CID 17289414
ethyl 2-(4-butoxy-3-methylphenyl)acetate
CID 154174708
2-[4-(butylaminomethyl)-2-ethoxyphenoxy]-N-(2-methylphenyl)acetamide
CID 2983903
ethyl 4-[(4-bromo-3-methylphenyl)methylamino]butanoate
CID 66473246
ethyl 4-[(3-ethoxy-4-methoxyphenyl)methylamino]butanoate
CID 64580647
ethyl 2-(4-chloro-2-methylphenoxy)acetate
CID 17603
ethyl 2-(2-methyl-4-sulfanylphenoxy)acetate
CID 16641178
ethyl 2-(4-iodo-2-methylphenoxy)acetate
CID 57361058

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(butylaminomethyl)-2-methylphenoxy]acetate?
The IUPAC name of ethyl 2-[4-(butylaminomethyl)-2-methylphenoxy]acetate (CID 58622846) is ethyl 2-[4-(butylaminomethyl)-2-methylphenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-(butylaminomethyl)-2-methylphenoxy]acetate?
The canonical SMILES for ethyl 2-[4-(butylaminomethyl)-2-methylphenoxy]acetate is CCCCNCc1ccc(OCC(=O)OCC)c(C)c1.
What is the InChIKey of ethyl 2-[4-(butylaminomethyl)-2-methylphenoxy]acetate?
The InChIKey is GXLGIYBBQXTODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-4-6-9-17-11-14-7-8-15(13(3)10-14)20-12-16(18)19-5-2/h7-8,10,17H,4-6,9,11-12H2,1-3H3.
What are the key properties of ethyl 2-[4-(butylaminomethyl)-2-methylphenoxy]acetate?
ethyl 2-[4-(butylaminomethyl)-2-methylphenoxy]acetate has a molecular weight of 279.38 g/mol, XLogP of 2.83, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(butylaminomethyl)-2-methylphenoxy]acetate is sourced from PubChem (CID 58622846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).