methyl 2-amino-3-(2-ethoxypropylamino)benzoate

C13H20N2O3 — CID 113478138

IUPACmethyl 2-amino-3-(2-ethoxypropylamino)benzoate
SMILESCCOC(C)CNc1cccc(C(=O)OC)c1N
InChIInChI=1S/C13H20N2O3/c1-4-18-9(2)8-15-11-7-5-6-10(12(11)14)13(16)17-3/h5-7,9,15H,4,8,14H2,1-3H3
InChIKeyIMPOZEGVBHZXDC-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.89
Rot. Bonds6

About methyl 2-amino-3-(2-ethoxypropylamino)benzoate

methyl 2-amino-3-(2-ethoxypropylamino)benzoate (PubChem CID 113478138) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl 2-amino-3-(2-ethoxypropylamino)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(2-ethoxypropylamino)benzoate
PubChem CID113478138
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Namemethyl 2-amino-3-(2-ethoxypropylamino)benzoate
SMILESCCOC(C)CNc1cccc(C(=O)OC)c1N
InChIInChI=1S/C13H20N2O3/c1-4-18-9(2)8-15-11-7-5-6-10(12(11)14)13(16)17-3/h5-7,9,15H,4,8,14H2,1-3H3
InChIKeyIMPOZEGVBHZXDC-UHFFFAOYSA-N
XLogP1.89
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-3-[(4-ethylphenyl)methylamino]benzoate
CID 106900672
methyl 2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]benzoate
CID 113332567
ethyl 2-amino-3-(2,2-dicyclopropylethylamino)benzoate
CID 115546426
ethyl 2-amino-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoate
CID 115544909
methyl 2-amino-3-(2-sulfamoylethylamino)benzoate
CID 115544871
methyl 2-amino-3-(heptan-2-ylamino)benzoate
CID 113332721
methyl 2-amino-3-(2-ethylanilino)benzoate
CID 115544520
methyl 2-amino-3-propanoylbenzoate
CID 134648415
methyl 2-amino-3-(1-phenylethylamino)benzoate
CID 115544214
methyl 2-amino-3-(4-ethylanilino)benzoate
CID 115544514
methyl 2-amino-3-[2-(dimethylcarbamoylamino)ethylamino]benzoate
CID 83115197
methyl 2-amino-3-[(1-methylsulfanylcyclopropyl)methylamino]benzoate
CID 114117474

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(2-ethoxypropylamino)benzoate?
The IUPAC name of methyl 2-amino-3-(2-ethoxypropylamino)benzoate (CID 113478138) is methyl 2-amino-3-(2-ethoxypropylamino)benzoate.
What is the SMILES notation for methyl 2-amino-3-(2-ethoxypropylamino)benzoate?
The canonical SMILES for methyl 2-amino-3-(2-ethoxypropylamino)benzoate is CCOC(C)CNc1cccc(C(=O)OC)c1N.
What is the InChIKey of methyl 2-amino-3-(2-ethoxypropylamino)benzoate?
The InChIKey is IMPOZEGVBHZXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-4-18-9(2)8-15-11-7-5-6-10(12(11)14)13(16)17-3/h5-7,9,15H,4,8,14H2,1-3H3.
What are the key properties of methyl 2-amino-3-(2-ethoxypropylamino)benzoate?
methyl 2-amino-3-(2-ethoxypropylamino)benzoate has a molecular weight of 252.31 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(2-ethoxypropylamino)benzoate is sourced from PubChem (CID 113478138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).