ethyl 3-[4-(dimethylamino)phenyl]-2-ethyl-3-hydroxybutanoate

C16H25NO3 — CID 62394361

IUPACethyl 3-[4-(dimethylamino)phenyl]-2-ethyl-3-hydroxybutanoate
SMILESCCOC(=O)C(CC)C(C)(O)c1ccc(N(C)C)cc1
InChIInChI=1S/C16H25NO3/c1-6-14(15(18)20-7-2)16(3,19)12-8-10-13(11-9-12)17(4)5/h8-11,14,19H,6-7H2,1-5H3
InChIKeyLZVQZINKFNDGDF-UHFFFAOYSA-N
MW279.38 g/mol
LogP2.55
Rot. Bonds6

About ethyl 3-[4-(dimethylamino)phenyl]-2-ethyl-3-hydroxybutanoate

ethyl 3-[4-(dimethylamino)phenyl]-2-ethyl-3-hydroxybutanoate (PubChem CID 62394361) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is ethyl 3-[4-(dimethylamino)phenyl]-2-ethyl-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 3-[4-(dimethylamino)phenyl]-2-ethyl-3-hydroxybutanoate
PubChem CID62394361
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Nameethyl 3-[4-(dimethylamino)phenyl]-2-ethyl-3-hydroxybutanoate
SMILESCCOC(=O)C(CC)C(C)(O)c1ccc(N(C)C)cc1
InChIInChI=1S/C16H25NO3/c1-6-14(15(18)20-7-2)16(3,19)12-8-10-13(11-9-12)17(4)5/h8-11,14,19H,6-7H2,1-5H3
InChIKeyLZVQZINKFNDGDF-UHFFFAOYSA-N
XLogP2.55
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-ethyl-3-hydroxy-3-(4-propoxyphenyl)butanoate
CID 62394724
(2S)-2-[4-(dimethylamino)phenyl]-3-methylbutan-2-ol
CID 97294233
(2R)-2-[4-(dimethylamino)phenyl]-3-methylbutan-2-ol
CID 97294234
ethyl 2-[1-(4-ethylphenyl)-1-hydroxyethyl]pentanoate
CID 83042890
ethyl 2-amino-2-[4-(dimethylamino)phenyl]acetate
CID 3961928
methyl 3-(4-bromophenyl)-2-ethyl-3-hydroxybutanoate
CID 62394591
ethyl 2-(1-hydroxy-1-pyridin-4-ylethyl)pentanoate
CID 83042470
2-[4-(dimethylamino)phenyl]-2-hydroxypropanamide
CID 62226788
ethyl 2-fluoro-3-(4-fluorophenyl)-3-hydroxybutanoate
CID 79366999
3-(4-ethoxyphenyl)-2-ethyl-3-hydroxybutanoic acid
CID 55139482
ethyl 2-[4-(dimethylamino)phenyl]-2-(prop-2-ynylamino)propanoate
CID 62365825
3-[4-(dimethylamino)phenyl]-N,3-dihydroxy-N-methyl-3-(4-methylphenyl)propanamide
CID 72703287

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-(dimethylamino)phenyl]-2-ethyl-3-hydroxybutanoate?
The IUPAC name of ethyl 3-[4-(dimethylamino)phenyl]-2-ethyl-3-hydroxybutanoate (CID 62394361) is ethyl 3-[4-(dimethylamino)phenyl]-2-ethyl-3-hydroxybutanoate.
What is the SMILES notation for ethyl 3-[4-(dimethylamino)phenyl]-2-ethyl-3-hydroxybutanoate?
The canonical SMILES for ethyl 3-[4-(dimethylamino)phenyl]-2-ethyl-3-hydroxybutanoate is CCOC(=O)C(CC)C(C)(O)c1ccc(N(C)C)cc1.
What is the InChIKey of ethyl 3-[4-(dimethylamino)phenyl]-2-ethyl-3-hydroxybutanoate?
The InChIKey is LZVQZINKFNDGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO3/c1-6-14(15(18)20-7-2)16(3,19)12-8-10-13(11-9-12)17(4)5/h8-11,14,19H,6-7H2,1-5H3.
What are the key properties of ethyl 3-[4-(dimethylamino)phenyl]-2-ethyl-3-hydroxybutanoate?
ethyl 3-[4-(dimethylamino)phenyl]-2-ethyl-3-hydroxybutanoate has a molecular weight of 279.38 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-(dimethylamino)phenyl]-2-ethyl-3-hydroxybutanoate is sourced from PubChem (CID 62394361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).