ethyl 3-[[3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propanoate

C14H20ClNO4 — CID 15578590

IUPACethyl 3-[[3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propanoate
SMILESCCOC(=O)CCNCC(O)COc1cccc(Cl)c1
InChIInChI=1S/C14H20ClNO4/c1-2-19-14(18)6-7-16-9-12(17)10-20-13-5-3-4-11(15)8-13/h3-5,8,12,16-17H,2,6-7,9-10H2,1H3
InChIKeyKGQLWYNNYXWLCX-UHFFFAOYSA-N
MW301.77 g/mol
LogP1.62
Rot. Bonds9

About ethyl 3-[[3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propanoate

ethyl 3-[[3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propanoate (PubChem CID 15578590) has the molecular formula C14H20ClNO4 and a molecular weight of 301.77 g/mol. Its IUPAC name is ethyl 3-[[3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propanoate
PubChem CID15578590
Molecular FormulaC14H20ClNO4
Molecular Weight301.77 g/mol
Exact Mass301.11
IUPAC Nameethyl 3-[[3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propanoate
SMILESCCOC(=O)CCNCC(O)COc1cccc(Cl)c1
InChIInChI=1S/C14H20ClNO4/c1-2-19-14(18)6-7-16-9-12(17)10-20-13-5-3-4-11(15)8-13/h3-5,8,12,16-17H,2,6-7,9-10H2,1H3
InChIKeyKGQLWYNNYXWLCX-UHFFFAOYSA-N
XLogP1.62
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 3-[[3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-chlorophenoxy)-3-(3-hydroxypropylamino)propan-2-ol
CID 60633820
2-[[3-(3-chlorophenoxy)-2-hydroxypropyl]amino]-N-methylacetamide
CID 60901406
1-(3-chlorophenoxy)-3-[2-(2-methylpropoxy)ethylamino]propan-2-ol
CID 115585707
3-[[3-(3-chlorophenoxy)-2-hydroxypropyl]amino]-N,2,2-trimethylpropanamide
CID 106277228
1-(but-3-enylamino)-3-(3-chlorophenoxy)propan-2-ol
CID 113465655
1-(3-chlorophenoxy)-3-[2-[2-methoxyethyl(methyl)amino]ethylamino]propan-2-ol
CID 62844684
1-(3-chlorophenoxy)-3-(hex-5-ynylamino)propan-2-ol
CID 106211470
4-[[2-hydroxy-3-(3-methylphenoxy)propyl]amino]butanamide
CID 54937901
2-[[3-(3-chlorophenoxy)-2-hydroxypropyl]amino]-3-methylbutanamide
CID 103914300
1-(3-ethoxyphenoxy)-3-(ethylamino)propan-2-ol
CID 62338062
1-(3-chlorophenoxy)-3-ethoxypropan-2-ol
CID 112555016
1-(3-chlorophenoxy)-3-[2-(2,2,2-trifluoroethoxy)ethylamino]propan-2-ol
CID 60729480

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propanoate?
The IUPAC name of ethyl 3-[[3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propanoate (CID 15578590) is ethyl 3-[[3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propanoate is CCOC(=O)CCNCC(O)COc1cccc(Cl)c1.
What is the InChIKey of ethyl 3-[[3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propanoate?
The InChIKey is KGQLWYNNYXWLCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO4/c1-2-19-14(18)6-7-16-9-12(17)10-20-13-5-3-4-11(15)8-13/h3-5,8,12,16-17H,2,6-7,9-10H2,1H3.
What are the key properties of ethyl 3-[[3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propanoate?
ethyl 3-[[3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propanoate has a molecular weight of 301.77 g/mol, XLogP of 1.62, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propanoate is sourced from PubChem (CID 15578590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).