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

C15H16N2O2 — CID 113332500

IUPACmethyl 2-amino-3-(4-methylanilino)benzoate
SMILESCOC(=O)c1cccc(Nc2ccc(C)cc2)c1N
InChIInChI=1S/C15H16N2O2/c1-10-6-8-11(9-7-10)17-13-5-3-4-12(14(13)16)15(18)19-2/h3-9,17H,16H2,1-2H3
InChIKeyPZRJNNGKSLGREO-UHFFFAOYSA-N
MW256.31 g/mol
LogP3.11
Rot. Bonds3

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

methyl 2-amino-3-(4-methylanilino)benzoate (PubChem CID 113332500) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is methyl 2-amino-3-(4-methylanilino)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(4-methylanilino)benzoate
PubChem CID113332500
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Namemethyl 2-amino-3-(4-methylanilino)benzoate
SMILESCOC(=O)c1cccc(Nc2ccc(C)cc2)c1N
InChIInChI=1S/C15H16N2O2/c1-10-6-8-11(9-7-10)17-13-5-3-4-12(14(13)16)15(18)19-2/h3-9,17H,16H2,1-2H3
InChIKeyPZRJNNGKSLGREO-UHFFFAOYSA-N
XLogP3.11
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 53.11
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-methoxyanilino)benzoate
CID 115544118
ethane;methyl 2-(4-methylanilino)benzoate
CID 91139504
methyl 2-amino-3-(4-ethylanilino)benzoate
CID 115544514
methyl 2-amino-3-(4-propylanilino)benzoate
CID 115544787
methyl 2-amino-3-(2-chloro-4-methylanilino)benzoate
CID 115544660
methyl 2-amino-3-[4-(cyanomethyl)anilino]benzoate
CID 115545835
methyl 2-amino-3-(3-fluoro-2-methylanilino)benzoate
CID 115545598
methyl 2-amino-3-(2-ethylanilino)benzoate
CID 115544520
methyl 2-amino-3-(2,3-dihydro-1H-inden-5-ylamino)benzoate
CID 115544378
methyl 2-amino-3-(3-cyanoanilino)benzoate
CID 115544463
methyl 2-amino-3-(1-benzothiophen-5-ylamino)benzoate
CID 115546387
methyl 2-amino-3-(2,4-dichloroanilino)benzoate
CID 115544295

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(4-methylanilino)benzoate?
The IUPAC name of methyl 2-amino-3-(4-methylanilino)benzoate (CID 113332500) is methyl 2-amino-3-(4-methylanilino)benzoate.
What is the SMILES notation for methyl 2-amino-3-(4-methylanilino)benzoate?
The canonical SMILES for methyl 2-amino-3-(4-methylanilino)benzoate is COC(=O)c1cccc(Nc2ccc(C)cc2)c1N.
What is the InChIKey of methyl 2-amino-3-(4-methylanilino)benzoate?
The InChIKey is PZRJNNGKSLGREO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-10-6-8-11(9-7-10)17-13-5-3-4-12(14(13)16)15(18)19-2/h3-9,17H,16H2,1-2H3.
What are the key properties of methyl 2-amino-3-(4-methylanilino)benzoate?
methyl 2-amino-3-(4-methylanilino)benzoate has a molecular weight of 256.31 g/mol, XLogP of 3.11, 3 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-methylanilino)benzoate is sourced from PubChem (CID 113332500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).