methyl 4-amino-3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoate

C13H19N3O3 — CID 114167698

IUPACmethyl 4-amino-3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoate
SMILESCOC(=O)c1ccc(N)c(NCC(C)(C)C(N)=O)c1
InChIInChI=1S/C13H19N3O3/c1-13(2,12(15)18)7-16-10-6-8(11(17)19-3)4-5-9(10)14/h4-6,16H,7,14H2,1-3H3,(H2,15,18)
InChIKeyOOYFOWWURYCOKL-UHFFFAOYSA-N
MW265.31 g/mol
LogP0.98
Rot. Bonds5

About methyl 4-amino-3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoate

methyl 4-amino-3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoate (PubChem CID 114167698) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is methyl 4-amino-3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoate
PubChem CID114167698
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Namemethyl 4-amino-3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoate
SMILESCOC(=O)c1ccc(N)c(NCC(C)(C)C(N)=O)c1
InChIInChI=1S/C13H19N3O3/c1-13(2,12(15)18)7-16-10-6-8(11(17)19-3)4-5-9(10)14/h4-6,16H,7,14H2,1-3H3,(H2,15,18)
InChIKeyOOYFOWWURYCOKL-UHFFFAOYSA-N
XLogP0.98
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-3-[(2-ethoxy-2-methylpropyl)amino]benzoate
CID 114943924
methyl 4-amino-3-[(2-methyl-2-thiophen-2-ylpropyl)amino]benzoate
CID 82778099
3-amino-4-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoic acid
CID 114167694
methyl 4-amino-3-[[(2R)-2-methoxypropyl]amino]benzoate
CID 169160430
tert-butyl 4-amino-3-(2,2,2-trifluoroethylamino)benzoate
CID 176905565
methyl 4-amino-3-(hexylamino)benzoate
CID 82796460
methyl 4-amino-3-(octylamino)benzoate
CID 82796381
methyl 4-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]benzoate
CID 60557777
4-amino-3-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]benzoic acid
CID 114167709
methyl 4-amino-3-[3-(dimethylamino)propylamino]benzoate
CID 82785034
methyl 4-amino-3-[2-(diethylamino)ethylamino]benzoate
CID 82791044
methyl 4-amino-3-(2-phenylethylamino)benzoate
CID 82786010

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoate?
The IUPAC name of methyl 4-amino-3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoate (CID 114167698) is methyl 4-amino-3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoate.
What is the SMILES notation for methyl 4-amino-3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoate?
The canonical SMILES for methyl 4-amino-3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoate is COC(=O)c1ccc(N)c(NCC(C)(C)C(N)=O)c1.
What is the InChIKey of methyl 4-amino-3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoate?
The InChIKey is OOYFOWWURYCOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-13(2,12(15)18)7-16-10-6-8(11(17)19-3)4-5-9(10)14/h4-6,16H,7,14H2,1-3H3,(H2,15,18).
What are the key properties of methyl 4-amino-3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoate?
methyl 4-amino-3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoate has a molecular weight of 265.31 g/mol, XLogP of 0.98, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-[(3-amino-2,2-dimethyl-3-oxopropyl)amino]benzoate is sourced from PubChem (CID 114167698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).