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

C15H23NO4 — CID 15578575

IUPACethyl 4-[(2-hydroxy-3-phenoxypropyl)amino]butanoate
SMILESCCOC(=O)CCCNCC(O)COc1ccccc1
InChIInChI=1S/C15H23NO4/c1-2-19-15(18)9-6-10-16-11-13(17)12-20-14-7-4-3-5-8-14/h3-5,7-8,13,16-17H,2,6,9-12H2,1H3
InChIKeyKDYQAVKVKSEKLG-UHFFFAOYSA-N
MW281.35 g/mol
LogP1.36
Rot. Bonds10

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

ethyl 4-[(2-hydroxy-3-phenoxypropyl)amino]butanoate (PubChem CID 15578575) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is ethyl 4-[(2-hydroxy-3-phenoxypropyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(2-hydroxy-3-phenoxypropyl)amino]butanoate
PubChem CID15578575
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Nameethyl 4-[(2-hydroxy-3-phenoxypropyl)amino]butanoate
SMILESCCOC(=O)CCCNCC(O)COc1ccccc1
InChIInChI=1S/C15H23NO4/c1-2-19-15(18)9-6-10-16-11-13(17)12-20-14-7-4-3-5-8-14/h3-5,7-8,13,16-17H,2,6,9-12H2,1H3
InChIKeyKDYQAVKVKSEKLG-UHFFFAOYSA-N
XLogP1.36
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 51.36
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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Related Compounds

Oxprenolol
CID 4631
Oxprenolol Hydrochloride
CID 71172
H-9/64
CID 3123920
(+-)-Moprolol
CID 71213
(-)-Moprolol
CID 3034006
H 87-07
CID 193122
2-(4-(2-(((2R)-2-hydroxy-3-phenoxypropyl)amino)ethoxy)phenoxy)acetic acid
CID 6604779
(+)-Oxprenolol
CID 94423
1-Methylamino-3-phenoxy-propan-2-ol
CID 3148357
Ethyl 3-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]propanoate
CID 15578592
Ethyl 4-[[2-hydroxy-3-(2-methylphenoxy)propyl]amino]butanoate
CID 15578608
Ici 215001
CID 164451

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-hydroxy-3-phenoxypropyl)amino]butanoate?
The IUPAC name of ethyl 4-[(2-hydroxy-3-phenoxypropyl)amino]butanoate (CID 15578575) is ethyl 4-[(2-hydroxy-3-phenoxypropyl)amino]butanoate.
What is the SMILES notation for ethyl 4-[(2-hydroxy-3-phenoxypropyl)amino]butanoate?
The canonical SMILES for ethyl 4-[(2-hydroxy-3-phenoxypropyl)amino]butanoate is CCOC(=O)CCCNCC(O)COc1ccccc1.
What is the InChIKey of ethyl 4-[(2-hydroxy-3-phenoxypropyl)amino]butanoate?
The InChIKey is KDYQAVKVKSEKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-2-19-15(18)9-6-10-16-11-13(17)12-20-14-7-4-3-5-8-14/h3-5,7-8,13,16-17H,2,6,9-12H2,1H3.
What are the key properties of ethyl 4-[(2-hydroxy-3-phenoxypropyl)amino]butanoate?
ethyl 4-[(2-hydroxy-3-phenoxypropyl)amino]butanoate has a molecular weight of 281.35 g/mol, XLogP of 1.36, 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-phenoxypropyl)amino]butanoate is sourced from PubChem (CID 15578575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).