ethyl 4-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]butanoate

C16H25NO4 — CID 15578608

IUPACethyl 4-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]butanoate
SMILESCCOC(=O)CCCNCC(O)COc1ccccc1C
InChIInChI=1S/C16H25NO4/c1-3-20-16(19)9-6-10-17-11-14(18)12-21-15-8-5-4-7-13(15)2/h4-5,7-8,14,17-18H,3,6,9-12H2,1-2H3
InChIKeyIWRDVSYRRQXOBK-UHFFFAOYSA-N
MW295.38 g/mol
LogP1.67
Rot. Bonds10

About ethyl 4-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]butanoate

ethyl 4-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]butanoate (PubChem CID 15578608) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is ethyl 4-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]butanoate
PubChem CID15578608
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Nameethyl 4-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]butanoate
SMILESCCOC(=O)CCCNCC(O)COc1ccccc1C
InChIInChI=1S/C16H25NO4/c1-3-20-16(19)9-6-10-17-11-14(18)12-21-15-8-5-4-7-13(15)2/h4-5,7-8,14,17-18H,3,6,9-12H2,1-2H3
InChIKeyIWRDVSYRRQXOBK-UHFFFAOYSA-N
XLogP1.67
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]butanoate?
The IUPAC name of ethyl 4-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]butanoate (CID 15578608) is ethyl 4-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]butanoate?
The canonical SMILES for ethyl 4-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]butanoate is CCOC(=O)CCCNCC(O)COc1ccccc1C.
What is the InChIKey of ethyl 4-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]butanoate?
The InChIKey is IWRDVSYRRQXOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4/c1-3-20-16(19)9-6-10-17-11-14(18)12-21-15-8-5-4-7-13(15)2/h4-5,7-8,14,17-18H,3,6,9-12H2,1-2H3.
What are the key properties of ethyl 4-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]butanoate?
ethyl 4-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]butanoate has a molecular weight of 295.38 g/mol, XLogP of 1.67, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]butanoate is sourced from PubChem (CID 15578608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).