methyl 4-(N,4-dimethylanilino)-3-hydroxybutanoate

C13H19NO3 — CID 115123263

IUPACmethyl 4-(N,4-dimethylanilino)-3-hydroxybutanoate
SMILESCOC(=O)CC(O)CN(C)c1ccc(C)cc1
InChIInChI=1S/C13H19NO3/c1-10-4-6-11(7-5-10)14(2)9-12(15)8-13(16)17-3/h4-7,12,15H,8-9H2,1-3H3
InChIKeyVYFGTJFDSBDGJW-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.36
Rot. Bonds5

About methyl 4-(N,4-dimethylanilino)-3-hydroxybutanoate

methyl 4-(N,4-dimethylanilino)-3-hydroxybutanoate (PubChem CID 115123263) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is methyl 4-(N,4-dimethylanilino)-3-hydroxybutanoate.

Molecular Properties

Compound Namemethyl 4-(N,4-dimethylanilino)-3-hydroxybutanoate
PubChem CID115123263
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Namemethyl 4-(N,4-dimethylanilino)-3-hydroxybutanoate
SMILESCOC(=O)CC(O)CN(C)c1ccc(C)cc1
InChIInChI=1S/C13H19NO3/c1-10-4-6-11(7-5-10)14(2)9-12(15)8-13(16)17-3/h4-7,12,15H,8-9H2,1-3H3
InChIKeyVYFGTJFDSBDGJW-UHFFFAOYSA-N
XLogP1.36
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.36
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

ethyl 4-(N-ethyl-4-methylanilino)-3-hydroxybutanoate
CID 82771038
N-[3-(N,4-dimethylanilino)-2-hydroxypropyl]benzamide
CID 23317221
methyl (3R)-3-hydroxy-3-(4-methylphenyl)propanoate
CID 15081579
methyl (3S)-3-(4-methylphenyl)butanoate
CID 10511947
methyl 3-amino-3-(4-methylphenyl)propanoate
CID 2769473
methyl 3-[4-(4-methylphenyl)phenoxy]butanoate
CID 43536216
methyl 4-hydroxy-5-[methyl(1H-pyrrol-3-yl)amino]pentanoate
CID 115123544
4-(3-fluoro-4-methoxy-N-methylanilino)-3-hydroxybutanoic acid
CID 115122927
methyl 4-[(3-fluorophenyl)methyl-methylamino]-3-hydroxybutanoate
CID 115123397
(2S)-1-N-methyl-1-N-(4-methylphenyl)propane-1,2-diamine
CID 28772456
methyl (5R)-5-hydroxy-6-(4-methylphenyl)sulfinyl-3-oxohexanoate
CID 100993061
methyl 2-(N-methyl-4-propan-2-ylanilino)acetate
CID 115232732

Frequently Asked Questions

What is the IUPAC name of methyl 4-(N,4-dimethylanilino)-3-hydroxybutanoate?
The IUPAC name of methyl 4-(N,4-dimethylanilino)-3-hydroxybutanoate (CID 115123263) is methyl 4-(N,4-dimethylanilino)-3-hydroxybutanoate.
What is the SMILES notation for methyl 4-(N,4-dimethylanilino)-3-hydroxybutanoate?
The canonical SMILES for methyl 4-(N,4-dimethylanilino)-3-hydroxybutanoate is COC(=O)CC(O)CN(C)c1ccc(C)cc1.
What is the InChIKey of methyl 4-(N,4-dimethylanilino)-3-hydroxybutanoate?
The InChIKey is VYFGTJFDSBDGJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-10-4-6-11(7-5-10)14(2)9-12(15)8-13(16)17-3/h4-7,12,15H,8-9H2,1-3H3.
What are the key properties of methyl 4-(N,4-dimethylanilino)-3-hydroxybutanoate?
methyl 4-(N,4-dimethylanilino)-3-hydroxybutanoate has a molecular weight of 237.30 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(N,4-dimethylanilino)-3-hydroxybutanoate is sourced from PubChem (CID 115123263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).