2-aminoethanol;4-(4-methylanilino)-2-methylidene-4-oxobutanoic acid

C14H20N2O4 — CID 13342238

IUPAC2-aminoethanol;4-(4-methylanilino)-2-methylidene-4-oxobutanoic acid
SMILESC=C(CC(=O)Nc1ccc(C)cc1)C(=O)O.NCCO
InChIInChI=1S/C12H13NO3.C2H7NO/c1-8-3-5-10(6-4-8)13-11(14)7-9(2)12(15)16;3-1-2-4/h3-6H,2,7H2,1H3,(H,13,14)(H,15,16);4H,1-3H2
InChIKeyFQOLPQXWGNMQDH-UHFFFAOYSA-N
MW280.32 g/mol
LogP0.90
Rot. Bonds5

About 2-aminoethanol;4-(4-methylanilino)-2-methylidene-4-oxobutanoic acid

2-aminoethanol;4-(4-methylanilino)-2-methylidene-4-oxobutanoic acid (PubChem CID 13342238) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-aminoethanol;4-(4-methylanilino)-2-methylidene-4-oxobutanoic acid.

Molecular Properties

Compound Name2-aminoethanol;4-(4-methylanilino)-2-methylidene-4-oxobutanoic acid
PubChem CID13342238
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name2-aminoethanol;4-(4-methylanilino)-2-methylidene-4-oxobutanoic acid
SMILESC=C(CC(=O)Nc1ccc(C)cc1)C(=O)O.NCCO
InChIInChI=1S/C12H13NO3.C2H7NO/c1-8-3-5-10(6-4-8)13-11(14)7-9(2)12(15)16;3-1-2-4/h3-6H,2,7H2,1H3,(H,13,14)(H,15,16);4H,1-3H2
InChIKeyFQOLPQXWGNMQDH-UHFFFAOYSA-N
XLogP0.90
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-anilinoanilino)-2-methylidene-4-oxobutanoic acid
CID 19795358
3-amino-N-(4-methylphenyl)propanamide;hydrochloride
CID 15558174
4-[4-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-2-methylidene-4-oxobutanoic acid
CID 89164542
N-[4-(2-aminoethyl)phenyl]-2-(4-methylphenyl)acetamide
CID 62301337
N-[4-(aminomethyl)phenyl]-2-(4-methylphenyl)acetamide
CID 43152378
4-(2,6-dimethylanilino)-2-methylidene-4-oxobutanoic acid
CID 14449100
N-(2-aminoethyl)-N'-(4-methylphenyl)oxamide
CID 43315800
N'-[4-(aminomethyl)phenyl]-N-(4-methylphenyl)butanediamide
CID 143641353
2-bromo-N-(4-methylphenyl)acetamide;ethane
CID 143583882
4-bromo-N-(4-methylphenyl)-3-oxobutanamide
CID 15567330
2-amino-N-[4-(4-methylphenyl)sulfanylphenyl]acetamide
CID 70625884
4-(3-acetylanilino)-2-methylidene-4-oxobutanoic acid
CID 102132384

Frequently Asked Questions

What is the IUPAC name of 2-aminoethanol;4-(4-methylanilino)-2-methylidene-4-oxobutanoic acid?
The IUPAC name of 2-aminoethanol;4-(4-methylanilino)-2-methylidene-4-oxobutanoic acid (CID 13342238) is 2-aminoethanol;4-(4-methylanilino)-2-methylidene-4-oxobutanoic acid.
What is the SMILES notation for 2-aminoethanol;4-(4-methylanilino)-2-methylidene-4-oxobutanoic acid?
The canonical SMILES for 2-aminoethanol;4-(4-methylanilino)-2-methylidene-4-oxobutanoic acid is C=C(CC(=O)Nc1ccc(C)cc1)C(=O)O.NCCO.
What is the InChIKey of 2-aminoethanol;4-(4-methylanilino)-2-methylidene-4-oxobutanoic acid?
The InChIKey is FQOLPQXWGNMQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3.C2H7NO/c1-8-3-5-10(6-4-8)13-11(14)7-9(2)12(15)16;3-1-2-4/h3-6H,2,7H2,1H3,(H,13,14)(H,15,16);4H,1-3H2.
What are the key properties of 2-aminoethanol;4-(4-methylanilino)-2-methylidene-4-oxobutanoic acid?
2-aminoethanol;4-(4-methylanilino)-2-methylidene-4-oxobutanoic acid has a molecular weight of 280.32 g/mol, XLogP of 0.90, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanol;4-(4-methylanilino)-2-methylidene-4-oxobutanoic acid is sourced from PubChem (CID 13342238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).