methyl 4-(3-aminoanilino)-2,2-dimethyl-4-oxobutanoate

C13H18N2O3 — CID 13456459

IUPACmethyl 4-(3-aminoanilino)-2,2-dimethyl-4-oxobutanoate
SMILESCOC(=O)C(C)(C)CC(=O)Nc1cccc(N)c1
InChIInChI=1S/C13H18N2O3/c1-13(2,12(17)18-3)8-11(16)15-10-6-4-5-9(14)7-10/h4-7H,8,14H2,1-3H3,(H,15,16)
InChIKeyNBZJBWAAUJBELQ-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.80
Rot. Bonds4

About methyl 4-(3-aminoanilino)-2,2-dimethyl-4-oxobutanoate

methyl 4-(3-aminoanilino)-2,2-dimethyl-4-oxobutanoate (PubChem CID 13456459) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is methyl 4-(3-aminoanilino)-2,2-dimethyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(3-aminoanilino)-2,2-dimethyl-4-oxobutanoate
PubChem CID13456459
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Namemethyl 4-(3-aminoanilino)-2,2-dimethyl-4-oxobutanoate
SMILESCOC(=O)C(C)(C)CC(=O)Nc1cccc(N)c1
InChIInChI=1S/C13H18N2O3/c1-13(2,12(17)18-3)8-11(16)15-10-6-4-5-9(14)7-10/h4-7H,8,14H2,1-3H3,(H,15,16)
InChIKeyNBZJBWAAUJBELQ-UHFFFAOYSA-N
XLogP1.80
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(3-aminophenyl)-2-methoxyacetamide
CID 11137720
N-(3-aminophenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 28995366
N-(3-aminophenyl)-2-tert-butylsulfinylacetamide
CID 61304416
[2-(3-aminoanilino)-2-oxoethyl] 2,2,2-trifluoroacetate
CID 129217279
N-(3-aminophenyl)-4-[(2-methylpropan-2-yl)oxy]butanamide
CID 28995330
tert-butyl 2-[2-(3-aminoanilino)-2-oxoethyl]sulfanylacetate
CID 116686812
(3-methoxy-2,2-dimethyl-3-oxopropyl) 3-aminobenzoate
CID 79620793
3-amino-N-(3-methoxyphenyl)-3-methylbutanamide
CID 64683747
N-(3-aminophenyl)-2-(3-methylphenoxy)acetamide
CID 16789843
methyl 3-[(3-amino-3-methylbutanoyl)amino]benzoate
CID 64679224
N-(3-aminophenyl)-2-(2-methoxyethylsulfinyl)acetamide
CID 61288850
N-(3-aminophenyl)-2-[3,3-dimethylbutan-2-yl(methyl)amino]acetamide
CID 55006642

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-aminoanilino)-2,2-dimethyl-4-oxobutanoate?
The IUPAC name of methyl 4-(3-aminoanilino)-2,2-dimethyl-4-oxobutanoate (CID 13456459) is methyl 4-(3-aminoanilino)-2,2-dimethyl-4-oxobutanoate.
What is the SMILES notation for methyl 4-(3-aminoanilino)-2,2-dimethyl-4-oxobutanoate?
The canonical SMILES for methyl 4-(3-aminoanilino)-2,2-dimethyl-4-oxobutanoate is COC(=O)C(C)(C)CC(=O)Nc1cccc(N)c1.
What is the InChIKey of methyl 4-(3-aminoanilino)-2,2-dimethyl-4-oxobutanoate?
The InChIKey is NBZJBWAAUJBELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-13(2,12(17)18-3)8-11(16)15-10-6-4-5-9(14)7-10/h4-7H,8,14H2,1-3H3,(H,15,16).
What are the key properties of methyl 4-(3-aminoanilino)-2,2-dimethyl-4-oxobutanoate?
methyl 4-(3-aminoanilino)-2,2-dimethyl-4-oxobutanoate has a molecular weight of 250.30 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-aminoanilino)-2,2-dimethyl-4-oxobutanoate is sourced from PubChem (CID 13456459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).