ethyl 2-[2-(2-aminobutyl)-4-methylphenoxy]propanoate

C16H25NO3 — CID 63326295

IUPACethyl 2-[2-(2-aminobutyl)-4-methylphenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc(C)cc1CC(N)CC
InChIInChI=1S/C16H25NO3/c1-5-14(17)10-13-9-11(3)7-8-15(13)20-12(4)16(18)19-6-2/h7-9,12,14H,5-6,10,17H2,1-4H3
InChIKeyCWYYXGFHMBCRMQ-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.61
Rot. Bonds7

About ethyl 2-[2-(2-aminobutyl)-4-methylphenoxy]propanoate

ethyl 2-[2-(2-aminobutyl)-4-methylphenoxy]propanoate (PubChem CID 63326295) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is ethyl 2-[2-(2-aminobutyl)-4-methylphenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[2-(2-aminobutyl)-4-methylphenoxy]propanoate
PubChem CID63326295
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Nameethyl 2-[2-(2-aminobutyl)-4-methylphenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc(C)cc1CC(N)CC
InChIInChI=1S/C16H25NO3/c1-5-14(17)10-13-9-11(3)7-8-15(13)20-12(4)16(18)19-6-2/h7-9,12,14H,5-6,10,17H2,1-4H3
InChIKeyCWYYXGFHMBCRMQ-UHFFFAOYSA-N
XLogP2.61
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[2-(2-aminobutyl)-4-methylphenoxy]butanoate
CID 64663407
2-[2-(2-aminobutyl)-4-methylphenoxy]-N-prop-2-ynylpropanamide
CID 63326039
ethyl 2-[2-[(1R)-1-aminoethyl]-4-methylphenoxy]propanoate
CID 78936226
methyl 2-[2-(2-aminobutyl)-4-fluorophenoxy]propanoate
CID 107701262
1-(2-methoxy-5-methylphenyl)butan-2-amine;hydrochloride
CID 170889680
ethyl 2-[2-(2-aminobutyl)-3-chlorophenoxy]propanoate
CID 114322013
methyl 3-[2-(2-aminobutyl)-4-methylphenoxy]-2,2-dimethylpropanoate
CID 79621644
2-[2-(2-aminopropyl)-4-methylphenoxy]-N-propan-2-ylpropanamide
CID 63325896
2-[2-(2-aminobutyl)-4-fluorophenoxy]-N-methylpropanamide
CID 107701346
2-[2-(2-aminobutyl)-4-methylphenoxy]-N-butylacetamide
CID 63326256
2-[2-(2-aminopropyl)-4-methylphenoxy]pentanoic acid
CID 83048867
2-[2-(2-aminopropyl)-4-methylphenoxy]-N-(2-methylpropyl)propanamide
CID 63325804

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(2-aminobutyl)-4-methylphenoxy]propanoate?
The IUPAC name of ethyl 2-[2-(2-aminobutyl)-4-methylphenoxy]propanoate (CID 63326295) is ethyl 2-[2-(2-aminobutyl)-4-methylphenoxy]propanoate.
What is the SMILES notation for ethyl 2-[2-(2-aminobutyl)-4-methylphenoxy]propanoate?
The canonical SMILES for ethyl 2-[2-(2-aminobutyl)-4-methylphenoxy]propanoate is CCOC(=O)C(C)Oc1ccc(C)cc1CC(N)CC.
What is the InChIKey of ethyl 2-[2-(2-aminobutyl)-4-methylphenoxy]propanoate?
The InChIKey is CWYYXGFHMBCRMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-5-14(17)10-13-9-11(3)7-8-15(13)20-12(4)16(18)19-6-2/h7-9,12,14H,5-6,10,17H2,1-4H3.
What are the key properties of ethyl 2-[2-(2-aminobutyl)-4-methylphenoxy]propanoate?
ethyl 2-[2-(2-aminobutyl)-4-methylphenoxy]propanoate has a molecular weight of 279.38 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(2-aminobutyl)-4-methylphenoxy]propanoate is sourced from PubChem (CID 63326295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).