methyl 4-amino-2-(3-amino-2-methyl-3-oxopropoxy)benzoate

C12H16N2O4 — CID 106954975

IUPACmethyl 4-amino-2-(3-amino-2-methyl-3-oxopropoxy)benzoate
SMILESCOC(=O)c1ccc(N)cc1OCC(C)C(N)=O
InChIInChI=1S/C12H16N2O4/c1-7(11(14)15)6-18-10-5-8(13)3-4-9(10)12(16)17-2/h3-5,7H,6,13H2,1-2H3,(H2,14,15)
InChIKeyIIYGLPPBGNAOLD-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.56
Rot. Bonds5

About methyl 4-amino-2-(3-amino-2-methyl-3-oxopropoxy)benzoate

methyl 4-amino-2-(3-amino-2-methyl-3-oxopropoxy)benzoate (PubChem CID 106954975) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is methyl 4-amino-2-(3-amino-2-methyl-3-oxopropoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-amino-2-(3-amino-2-methyl-3-oxopropoxy)benzoate
PubChem CID106954975
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Namemethyl 4-amino-2-(3-amino-2-methyl-3-oxopropoxy)benzoate
SMILESCOC(=O)c1ccc(N)cc1OCC(C)C(N)=O
InChIInChI=1S/C12H16N2O4/c1-7(11(14)15)6-18-10-5-8(13)3-4-9(10)12(16)17-2/h3-5,7H,6,13H2,1-2H3,(H2,14,15)
InChIKeyIIYGLPPBGNAOLD-UHFFFAOYSA-N
XLogP0.56
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-amino-2-(3-amino-2-methyl-3-oxopropoxy)benzoate 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

methyl 4-amino-2-(3-hydroxy-2-methylpropoxy)benzoate
CID 106955001
methyl 5-amino-2-(2-methylpropoxy)benzoate
CID 61307222
methyl 4-amino-2-(1-methoxy-1-oxopropan-2-yl)oxybenzoate
CID 106955156
4-amino-2-(2-hydroxypropoxy)benzamide
CID 106955593
methyl 4-amino-2-[2-(methylamino)-2-oxoethoxy]benzoate
CID 106955114
(3-amino-2-methyl-3-oxopropyl) 2,4-diaminobenzoate
CID 61321218
methyl 4-amino-2-(3,3-dimethylbutoxy)benzoate
CID 106955056
methyl 4-amino-2-[(4-methylphenyl)methoxy]benzoate
CID 106955007
methyl 4-amino-2-(pyridin-4-ylmethoxy)benzoate
CID 106955044
methyl 4-amino-2-[2-(diethylamino)-2-oxoethoxy]benzoate
CID 106954939
3-(2-hydroxyphenoxy)-2-methylpropanamide
CID 43312348
4-amino-2-[2-(1-methoxypropan-2-ylamino)-2-oxoethoxy]benzamide
CID 106955522

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-2-(3-amino-2-methyl-3-oxopropoxy)benzoate?
The IUPAC name of methyl 4-amino-2-(3-amino-2-methyl-3-oxopropoxy)benzoate (CID 106954975) is methyl 4-amino-2-(3-amino-2-methyl-3-oxopropoxy)benzoate.
What is the SMILES notation for methyl 4-amino-2-(3-amino-2-methyl-3-oxopropoxy)benzoate?
The canonical SMILES for methyl 4-amino-2-(3-amino-2-methyl-3-oxopropoxy)benzoate is COC(=O)c1ccc(N)cc1OCC(C)C(N)=O.
What is the InChIKey of methyl 4-amino-2-(3-amino-2-methyl-3-oxopropoxy)benzoate?
The InChIKey is IIYGLPPBGNAOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-7(11(14)15)6-18-10-5-8(13)3-4-9(10)12(16)17-2/h3-5,7H,6,13H2,1-2H3,(H2,14,15).
What are the key properties of methyl 4-amino-2-(3-amino-2-methyl-3-oxopropoxy)benzoate?
methyl 4-amino-2-(3-amino-2-methyl-3-oxopropoxy)benzoate has a molecular weight of 252.27 g/mol, XLogP of 0.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-2-(3-amino-2-methyl-3-oxopropoxy)benzoate is sourced from PubChem (CID 106954975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).