methyl 2-amino-3-[(4-ethylphenyl)methylamino]benzoate

C17H20N2O2 — CID 106900672

IUPACmethyl 2-amino-3-[(4-ethylphenyl)methylamino]benzoate
SMILESCCc1ccc(CNc2cccc(C(=O)OC)c2N)cc1
InChIInChI=1S/C17H20N2O2/c1-3-12-7-9-13(10-8-12)11-19-15-6-4-5-14(16(15)18)17(20)21-2/h4-10,19H,3,11,18H2,1-2H3
InChIKeyXENCDIPHYANRAY-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.23
Rot. Bonds5

About methyl 2-amino-3-[(4-ethylphenyl)methylamino]benzoate

methyl 2-amino-3-[(4-ethylphenyl)methylamino]benzoate (PubChem CID 106900672) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is methyl 2-amino-3-[(4-ethylphenyl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[(4-ethylphenyl)methylamino]benzoate
PubChem CID106900672
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Namemethyl 2-amino-3-[(4-ethylphenyl)methylamino]benzoate
SMILESCCc1ccc(CNc2cccc(C(=O)OC)c2N)cc1
InChIInChI=1S/C17H20N2O2/c1-3-12-7-9-13(10-8-12)11-19-15-6-4-5-14(16(15)18)17(20)21-2/h4-10,19H,3,11,18H2,1-2H3
InChIKeyXENCDIPHYANRAY-UHFFFAOYSA-N
XLogP3.23
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.23
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

methyl 2-amino-3-(4-ethylanilino)benzoate
CID 115544514
methyl 2-amino-3-[(3-methoxyphenyl)methylamino]benzoate
CID 115545001
methyl 2-amino-3-(thiophen-2-ylmethylamino)benzoate
CID 113332550
methyl 2-amino-3-[(2,5-difluorophenyl)methylamino]benzoate
CID 115546176
methyl 2-amino-3-(pyridin-2-ylmethylamino)benzoate
CID 115544524
methyl 2-amino-3-(2-ethylanilino)benzoate
CID 115544520
methyl 3-amino-2-[(4-ethylphenyl)methylamino]pyridine-4-carboxylate
CID 106900660
methyl 2-amino-3-[[2-(dimethylamino)-2-oxoethyl]amino]benzoate
CID 113332567
methyl 2-amino-3-(4-propylanilino)benzoate
CID 115544787
methyl 2-amino-3-(2-ethoxypropylamino)benzoate
CID 113478138
methyl 2-amino-3-[(1-methylsulfanylcyclopropyl)methylamino]benzoate
CID 114117474
methyl 2-amino-3-(2-sulfamoylethylamino)benzoate
CID 115544871

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[(4-ethylphenyl)methylamino]benzoate?
The IUPAC name of methyl 2-amino-3-[(4-ethylphenyl)methylamino]benzoate (CID 106900672) is methyl 2-amino-3-[(4-ethylphenyl)methylamino]benzoate.
What is the SMILES notation for methyl 2-amino-3-[(4-ethylphenyl)methylamino]benzoate?
The canonical SMILES for methyl 2-amino-3-[(4-ethylphenyl)methylamino]benzoate is CCc1ccc(CNc2cccc(C(=O)OC)c2N)cc1.
What is the InChIKey of methyl 2-amino-3-[(4-ethylphenyl)methylamino]benzoate?
The InChIKey is XENCDIPHYANRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-3-12-7-9-13(10-8-12)11-19-15-6-4-5-14(16(15)18)17(20)21-2/h4-10,19H,3,11,18H2,1-2H3.
What are the key properties of methyl 2-amino-3-[(4-ethylphenyl)methylamino]benzoate?
methyl 2-amino-3-[(4-ethylphenyl)methylamino]benzoate has a molecular weight of 284.36 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[(4-ethylphenyl)methylamino]benzoate is sourced from PubChem (CID 106900672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).