ethyl 2-(3-hydroxypropylamino)-2-phenylacetate

C13H19NO3 — CID 649729

IUPACethyl 2-(3-hydroxypropylamino)-2-phenylacetate
SMILESCCOC(=O)C(NCCCO)c1ccccc1
InChIInChI=1S/C13H19NO3/c1-2-17-13(16)12(14-9-6-10-15)11-7-4-3-5-8-11/h3-5,7-8,12,14-15H,2,6,9-10H2,1H3
InChIKeyJSBDBOTXNHZABL-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.26
Rot. Bonds7

About ethyl 2-(3-hydroxypropylamino)-2-phenylacetate

ethyl 2-(3-hydroxypropylamino)-2-phenylacetate (PubChem CID 649729) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is ethyl 2-(3-hydroxypropylamino)-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-(3-hydroxypropylamino)-2-phenylacetate
PubChem CID649729
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Nameethyl 2-(3-hydroxypropylamino)-2-phenylacetate
SMILESCCOC(=O)C(NCCCO)c1ccccc1
InChIInChI=1S/C13H19NO3/c1-2-17-13(16)12(14-9-6-10-15)11-7-4-3-5-8-11/h3-5,7-8,12,14-15H,2,6,9-10H2,1H3
InChIKeyJSBDBOTXNHZABL-UHFFFAOYSA-N
XLogP1.26
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-(3-hydroxypropylamino)-2-phenylacetate?
The IUPAC name of ethyl 2-(3-hydroxypropylamino)-2-phenylacetate (CID 649729) is ethyl 2-(3-hydroxypropylamino)-2-phenylacetate.
What is the SMILES notation for ethyl 2-(3-hydroxypropylamino)-2-phenylacetate?
The canonical SMILES for ethyl 2-(3-hydroxypropylamino)-2-phenylacetate is CCOC(=O)C(NCCCO)c1ccccc1.
What is the InChIKey of ethyl 2-(3-hydroxypropylamino)-2-phenylacetate?
The InChIKey is JSBDBOTXNHZABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-2-17-13(16)12(14-9-6-10-15)11-7-4-3-5-8-11/h3-5,7-8,12,14-15H,2,6,9-10H2,1H3.
What are the key properties of ethyl 2-(3-hydroxypropylamino)-2-phenylacetate?
ethyl 2-(3-hydroxypropylamino)-2-phenylacetate has a molecular weight of 237.30 g/mol, XLogP of 1.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-hydroxypropylamino)-2-phenylacetate is sourced from PubChem (CID 649729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).