(3-amino-2-methyl-3-oxopropyl) 2-amino-3-methylbenzoate

C12H16N2O3 — CID 61322087

IUPAC(3-amino-2-methyl-3-oxopropyl) 2-amino-3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(C)C(N)=O)c1N
InChIInChI=1S/C12H16N2O3/c1-7-4-3-5-9(10(7)13)12(16)17-6-8(2)11(14)15/h3-5,8H,6,13H2,1-2H3,(H2,14,15)
InChIKeyWFHNUFRHSGWFDP-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.86
Rot. Bonds4

About (3-amino-2-methyl-3-oxopropyl) 2-amino-3-methylbenzoate

(3-amino-2-methyl-3-oxopropyl) 2-amino-3-methylbenzoate (PubChem CID 61322087) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is (3-amino-2-methyl-3-oxopropyl) 2-amino-3-methylbenzoate.

Molecular Properties

Compound Name(3-amino-2-methyl-3-oxopropyl) 2-amino-3-methylbenzoate
PubChem CID61322087
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name(3-amino-2-methyl-3-oxopropyl) 2-amino-3-methylbenzoate
SMILESCc1cccc(C(=O)OCC(C)C(N)=O)c1N
InChIInChI=1S/C12H16N2O3/c1-7-4-3-5-9(10(7)13)12(16)17-6-8(2)11(14)15/h3-5,8H,6,13H2,1-2H3,(H2,14,15)
InChIKeyWFHNUFRHSGWFDP-UHFFFAOYSA-N
XLogP0.86
TPSA95.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3-amino-2-methyl-3-oxopropyl) 2-amino-3-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hydroxypropyl 2-amino-3-methylbenzoate
CID 65279683
(3-amino-2-methyl-3-oxopropyl) 2-amino-3-chlorobenzoate
CID 115547825
2,3-dihydroxypropyl 2-amino-3-methylbenzoate
CID 82850226
3-(2-amino-3-methylbenzoyl)oxypropanoic acid
CID 63949943
ethoxymethyl 2-amino-3-methylbenzoate
CID 65369778
bromo 2-amino-3-methylbenzoate
CID 174426723
[2-(carbamoylamino)-2-oxoethyl] 2-amino-3-methylbenzoate
CID 51616264
[3-oxo-3-(propan-2-ylamino)propyl] 2-amino-3-methylbenzoate
CID 62625918
(3-amino-2-methyl-3-oxopropyl) 2,4-diaminobenzoate
CID 61321218
2-methylsulfonylethyl 2-amino-3-methylbenzoate
CID 61321149
3-cyanopropyl 2-amino-3-methylbenzoate
CID 60733416
5-hydroxypentyl 2-amino-3-methylbenzoate
CID 62229599

Frequently Asked Questions

What is the IUPAC name of (3-amino-2-methyl-3-oxopropyl) 2-amino-3-methylbenzoate?
The IUPAC name of (3-amino-2-methyl-3-oxopropyl) 2-amino-3-methylbenzoate (CID 61322087) is (3-amino-2-methyl-3-oxopropyl) 2-amino-3-methylbenzoate.
What is the SMILES notation for (3-amino-2-methyl-3-oxopropyl) 2-amino-3-methylbenzoate?
The canonical SMILES for (3-amino-2-methyl-3-oxopropyl) 2-amino-3-methylbenzoate is Cc1cccc(C(=O)OCC(C)C(N)=O)c1N.
What is the InChIKey of (3-amino-2-methyl-3-oxopropyl) 2-amino-3-methylbenzoate?
The InChIKey is WFHNUFRHSGWFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-7-4-3-5-9(10(7)13)12(16)17-6-8(2)11(14)15/h3-5,8H,6,13H2,1-2H3,(H2,14,15).
What are the key properties of (3-amino-2-methyl-3-oxopropyl) 2-amino-3-methylbenzoate?
(3-amino-2-methyl-3-oxopropyl) 2-amino-3-methylbenzoate has a molecular weight of 236.27 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-2-methyl-3-oxopropyl) 2-amino-3-methylbenzoate is sourced from PubChem (CID 61322087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).