methyl 3-amino-2-[2-(2-methylphenyl)ethylamino]benzoate

C17H20N2O2 — CID 115935289

IUPACmethyl 3-amino-2-[2-(2-methylphenyl)ethylamino]benzoate
SMILESCOC(=O)c1cccc(N)c1NCCc1ccccc1C
InChIInChI=1S/C17H20N2O2/c1-12-6-3-4-7-13(12)10-11-19-16-14(17(20)21-2)8-5-9-15(16)18/h3-9,19H,10-11,18H2,1-2H3
InChIKeyKEHHRTBMLLDJRB-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.02
Rot. Bonds5

About methyl 3-amino-2-[2-(2-methylphenyl)ethylamino]benzoate

methyl 3-amino-2-[2-(2-methylphenyl)ethylamino]benzoate (PubChem CID 115935289) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is methyl 3-amino-2-[2-(2-methylphenyl)ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-[2-(2-methylphenyl)ethylamino]benzoate
PubChem CID115935289
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Namemethyl 3-amino-2-[2-(2-methylphenyl)ethylamino]benzoate
SMILESCOC(=O)c1cccc(N)c1NCCc1ccccc1C
InChIInChI=1S/C17H20N2O2/c1-12-6-3-4-7-13(12)10-11-19-16-14(17(20)21-2)8-5-9-15(16)18/h3-9,19H,10-11,18H2,1-2H3
InChIKeyKEHHRTBMLLDJRB-UHFFFAOYSA-N
XLogP3.02
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 ≤ 53.02
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-[2-(2-methylphenyl)ethyl]benzoate
CID 118040129
methyl 3-amino-2-(3-methylsulfinylpropylamino)benzoate
CID 113488180
methyl 3-amino-2-(benzylamino)benzoate
CID 112577696
methyl 3-amino-2-[3-(diethylamino)propylamino]benzoate
CID 115933991
methyl 3-amino-2-[[2-(methylamino)-2-oxoethyl]amino]benzoate
CID 112578045
methyl 3-methyl-2-[2-(2-methylphenoxy)ethylamino]benzoate
CID 18803458
ethane;methyl 3-amino-2-(methylamino)benzoate
CID 144759892
methyl 3-amino-2-(furan-2-ylmethylamino)benzoate
CID 112577605
2-amino-6-methoxy-N-[2-(2-methylphenyl)ethyl]benzamide
CID 81395621
ethyl 2-(2-acetamidoethylamino)-3-aminobenzoate
CID 112578138
ethyl 3-amino-2-(octylamino)benzoate
CID 115935432
methyl 2-amino-3-[(2-methylphenyl)methylsulfanyl]benzoate
CID 115547596

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-[2-(2-methylphenyl)ethylamino]benzoate?
The IUPAC name of methyl 3-amino-2-[2-(2-methylphenyl)ethylamino]benzoate (CID 115935289) is methyl 3-amino-2-[2-(2-methylphenyl)ethylamino]benzoate.
What is the SMILES notation for methyl 3-amino-2-[2-(2-methylphenyl)ethylamino]benzoate?
The canonical SMILES for methyl 3-amino-2-[2-(2-methylphenyl)ethylamino]benzoate is COC(=O)c1cccc(N)c1NCCc1ccccc1C.
What is the InChIKey of methyl 3-amino-2-[2-(2-methylphenyl)ethylamino]benzoate?
The InChIKey is KEHHRTBMLLDJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-12-6-3-4-7-13(12)10-11-19-16-14(17(20)21-2)8-5-9-15(16)18/h3-9,19H,10-11,18H2,1-2H3.
What are the key properties of methyl 3-amino-2-[2-(2-methylphenyl)ethylamino]benzoate?
methyl 3-amino-2-[2-(2-methylphenyl)ethylamino]benzoate has a molecular weight of 284.36 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-[2-(2-methylphenyl)ethylamino]benzoate is sourced from PubChem (CID 115935289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).