ethyl 4-[1-(4-cyanophenyl)ethylamino]-3-hydroxybutanoate

C15H20N2O3 — CID 103240179

IUPACethyl 4-[1-(4-cyanophenyl)ethylamino]-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)CNC(C)c1ccc(C#N)cc1
InChIInChI=1S/C15H20N2O3/c1-3-20-15(19)8-14(18)10-17-11(2)13-6-4-12(9-16)5-7-13/h4-7,11,14,17-18H,3,8,10H2,1-2H3
InChIKeyNLOYXFCMISBKNM-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.52
Rot. Bonds7

About ethyl 4-[1-(4-cyanophenyl)ethylamino]-3-hydroxybutanoate

ethyl 4-[1-(4-cyanophenyl)ethylamino]-3-hydroxybutanoate (PubChem CID 103240179) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is ethyl 4-[1-(4-cyanophenyl)ethylamino]-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-[1-(4-cyanophenyl)ethylamino]-3-hydroxybutanoate
PubChem CID103240179
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Nameethyl 4-[1-(4-cyanophenyl)ethylamino]-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)CNC(C)c1ccc(C#N)cc1
InChIInChI=1S/C15H20N2O3/c1-3-20-15(19)8-14(18)10-17-11(2)13-6-4-12(9-16)5-7-13/h4-7,11,14,17-18H,3,8,10H2,1-2H3
InChIKeyNLOYXFCMISBKNM-UHFFFAOYSA-N
XLogP1.52
TPSA82.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-hydroxy-4-(1-phenylethylamino)butanoate
CID 103230788
ethyl 3-hydroxy-4-[[(1S)-1-(3-methoxyphenyl)ethyl]amino]butanoate
CID 103258076
ethyl (2R)-2-[[(1R)-1-(4-cyanophenyl)ethyl]amino]butanoate
CID 66652843
2-[[(1R)-1-(4-cyanophenyl)ethyl]amino]ethyl butanoate
CID 174681096
ethyl 4-[1-(furan-2-yl)ethylamino]-3-hydroxybutanoate
CID 103238482
4-[1-[[3-(cyclopropylmethoxy)-2-hydroxypropyl]amino]ethyl]benzonitrile
CID 60760036
2-[1-(4-cyanophenyl)ethylamino]ethyl carbamate
CID 83209725
3-hydroxy-4-[1-(4-methylphenyl)ethylamino]butanoic acid
CID 103246096
4-[(1R)-1-[[(2S)-2-methoxypropyl]amino]ethyl]benzonitrile
CID 124600611
ethyl (3S)-3-(butanoylamino)-3-(4-cyanophenyl)propanoate
CID 12986288
4-[1-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]ethyl]benzonitrile
CID 60761219
4-[1-(2-ethoxyethylamino)ethyl]benzonitrile
CID 43590856

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(4-cyanophenyl)ethylamino]-3-hydroxybutanoate?
The IUPAC name of ethyl 4-[1-(4-cyanophenyl)ethylamino]-3-hydroxybutanoate (CID 103240179) is ethyl 4-[1-(4-cyanophenyl)ethylamino]-3-hydroxybutanoate.
What is the SMILES notation for ethyl 4-[1-(4-cyanophenyl)ethylamino]-3-hydroxybutanoate?
The canonical SMILES for ethyl 4-[1-(4-cyanophenyl)ethylamino]-3-hydroxybutanoate is CCOC(=O)CC(O)CNC(C)c1ccc(C#N)cc1.
What is the InChIKey of ethyl 4-[1-(4-cyanophenyl)ethylamino]-3-hydroxybutanoate?
The InChIKey is NLOYXFCMISBKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-3-20-15(19)8-14(18)10-17-11(2)13-6-4-12(9-16)5-7-13/h4-7,11,14,17-18H,3,8,10H2,1-2H3.
What are the key properties of ethyl 4-[1-(4-cyanophenyl)ethylamino]-3-hydroxybutanoate?
ethyl 4-[1-(4-cyanophenyl)ethylamino]-3-hydroxybutanoate has a molecular weight of 276.34 g/mol, XLogP of 1.52, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(4-cyanophenyl)ethylamino]-3-hydroxybutanoate is sourced from PubChem (CID 103240179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).