ethyl 3-[4-(2-aminoethoxy)-2-methylphenyl]propanoate

C14H21NO3 — CID 164576670

IUPACethyl 3-[4-(2-aminoethoxy)-2-methylphenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCCN)cc1C
InChIInChI=1S/C14H21NO3/c1-3-17-14(16)7-5-12-4-6-13(10-11(12)2)18-9-8-15/h4,6,10H,3,5,7-9,15H2,1-2H3
InChIKeyXGMWQCWPHSIAKS-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.83
Rot. Bonds7

About ethyl 3-[4-(2-aminoethoxy)-2-methylphenyl]propanoate

ethyl 3-[4-(2-aminoethoxy)-2-methylphenyl]propanoate (PubChem CID 164576670) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is ethyl 3-[4-(2-aminoethoxy)-2-methylphenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-(2-aminoethoxy)-2-methylphenyl]propanoate
PubChem CID164576670
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nameethyl 3-[4-(2-aminoethoxy)-2-methylphenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCCN)cc1C
InChIInChI=1S/C14H21NO3/c1-3-17-14(16)7-5-12-4-6-13(10-11(12)2)18-9-8-15/h4,6,10H,3,5,7-9,15H2,1-2H3
InChIKeyXGMWQCWPHSIAKS-UHFFFAOYSA-N
XLogP1.83
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-(2-methyl-4-propoxyphenyl)propanoate
CID 82553676
ethyl 4-(4-chlorooxy-2-methylphenyl)butanoate
CID 174385109
ethyl 3-[4-(2-aminoethoxy)phenyl]propanoate;hydrochloride
CID 162639918
ethyl 3-(4-chloro-3-methylphenoxy)propanoate
CID 43174157
ethyl 3-(4-bromo-2-methylphenyl)propanoate
CID 124705554
ethyl 3-[4-(4-bromobutoxy)-2-hydroxyphenyl]propanoate
CID 69248089
methyl 3-[4-[(3S)-3-hydroxypentoxy]-2-methylphenyl]propanoate
CID 58753636
methyl 3-[4-(3-hydroxypentoxy)-2-methylphenyl]propanoate
CID 58753810
ethyl 3-[2-methyl-4-(pyrrolidin-3-ylmethoxy)phenyl]propanoate;hydrochloride
CID 164576692
1-(2-methyl-4-propoxyphenyl)heptan-4-one
CID 83936884
ethyl 3-[4-(5-aminopentoxy)phenyl]propanoate
CID 162639923
ethyl 3-(4-ethyl-3,5-dimethylphenoxy)propanoate
CID 156857056

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(2-aminoethoxy)-2-methylphenyl]propanoate?
The IUPAC name of ethyl 3-[4-(2-aminoethoxy)-2-methylphenyl]propanoate (CID 164576670) is ethyl 3-[4-(2-aminoethoxy)-2-methylphenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-(2-aminoethoxy)-2-methylphenyl]propanoate?
The canonical SMILES for ethyl 3-[4-(2-aminoethoxy)-2-methylphenyl]propanoate is CCOC(=O)CCc1ccc(OCCN)cc1C.
What is the InChIKey of ethyl 3-[4-(2-aminoethoxy)-2-methylphenyl]propanoate?
The InChIKey is XGMWQCWPHSIAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-3-17-14(16)7-5-12-4-6-13(10-11(12)2)18-9-8-15/h4,6,10H,3,5,7-9,15H2,1-2H3.
What are the key properties of ethyl 3-[4-(2-aminoethoxy)-2-methylphenyl]propanoate?
ethyl 3-[4-(2-aminoethoxy)-2-methylphenyl]propanoate has a molecular weight of 251.33 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(2-aminoethoxy)-2-methylphenyl]propanoate is sourced from PubChem (CID 164576670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).