ethyl 4-(N-ethyl-4-methylanilino)-3-hydroxybutanoate

C15H23NO3 — CID 82771038

IUPACethyl 4-(N-ethyl-4-methylanilino)-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)CN(CC)c1ccc(C)cc1
InChIInChI=1S/C15H23NO3/c1-4-16(13-8-6-12(3)7-9-13)11-14(17)10-15(18)19-5-2/h6-9,14,17H,4-5,10-11H2,1-3H3
InChIKeyXCBJLKCDEUZYIG-UHFFFAOYSA-N
MW265.35 g/mol
LogP2.14
Rot. Bonds7

About ethyl 4-(N-ethyl-4-methylanilino)-3-hydroxybutanoate

ethyl 4-(N-ethyl-4-methylanilino)-3-hydroxybutanoate (PubChem CID 82771038) has the molecular formula C15H23NO3 and a molecular weight of 265.35 g/mol. Its IUPAC name is ethyl 4-(N-ethyl-4-methylanilino)-3-hydroxybutanoate.

Molecular Properties

Compound Nameethyl 4-(N-ethyl-4-methylanilino)-3-hydroxybutanoate
PubChem CID82771038
Molecular FormulaC15H23NO3
Molecular Weight265.35 g/mol
Exact Mass265.17
IUPAC Nameethyl 4-(N-ethyl-4-methylanilino)-3-hydroxybutanoate
SMILESCCOC(=O)CC(O)CN(CC)c1ccc(C)cc1
InChIInChI=1S/C15H23NO3/c1-4-16(13-8-6-12(3)7-9-13)11-14(17)10-15(18)19-5-2/h6-9,14,17H,4-5,10-11H2,1-3H3
InChIKeyXCBJLKCDEUZYIG-UHFFFAOYSA-N
XLogP2.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.35
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(N,4-dimethylanilino)-3-hydroxybutanoate
CID 115123263
ethyl (3S)-3-hydroxy-4-(4-methylphenoxy)butanoate
CID 129404710
2-[N-(2,2-dihydroxyethyl)-4-methylanilino]ethane-1,1-diol
CID 22255839
ethyl 2-(4-amino-N-ethylanilino)acetate
CID 63233621
2-[(N-ethyl-4-methylanilino)methyl]-3,3,3-trifluoropropanoic acid
CID 103773405
3-(N-ethyl-4-methylanilino)-2-methyl-1-phenylpropan-1-one
CID 63483365
2-hydroxy-3-(N-(2-hydroxy-3-sulfopropyl)-4-methylanilino)propane-1-sulfonic acid
CID 87235375
ethyl 2-(N-(2-ethoxy-2-oxoethyl)-4-formylanilino)acetate
CID 11709102
ethyl 4-[(2-amino-2-oxoethyl)-ethylamino]-3-hydroxybutanoate
CID 103102950
diethyl 2-[2-(N,4-dimethylanilino)-2-oxoethyl]propanedioate
CID 135071381
2-amino-4-(N-ethyl-4-methylanilino)butanoic acid
CID 63052954
1-N-ethyl-2-methyl-1-N-(4-methylphenyl)heptane-1,6-diamine
CID 65296088

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(N-ethyl-4-methylanilino)-3-hydroxybutanoate?
The IUPAC name of ethyl 4-(N-ethyl-4-methylanilino)-3-hydroxybutanoate (CID 82771038) is ethyl 4-(N-ethyl-4-methylanilino)-3-hydroxybutanoate.
What is the SMILES notation for ethyl 4-(N-ethyl-4-methylanilino)-3-hydroxybutanoate?
The canonical SMILES for ethyl 4-(N-ethyl-4-methylanilino)-3-hydroxybutanoate is CCOC(=O)CC(O)CN(CC)c1ccc(C)cc1.
What is the InChIKey of ethyl 4-(N-ethyl-4-methylanilino)-3-hydroxybutanoate?
The InChIKey is XCBJLKCDEUZYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3/c1-4-16(13-8-6-12(3)7-9-13)11-14(17)10-15(18)19-5-2/h6-9,14,17H,4-5,10-11H2,1-3H3.
What are the key properties of ethyl 4-(N-ethyl-4-methylanilino)-3-hydroxybutanoate?
ethyl 4-(N-ethyl-4-methylanilino)-3-hydroxybutanoate has a molecular weight of 265.35 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(N-ethyl-4-methylanilino)-3-hydroxybutanoate is sourced from PubChem (CID 82771038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).