methyl 3-amino-2-[3-(methoxymethyl)anilino]benzoate

C16H18N2O3 — CID 115934435

IUPACmethyl 3-amino-2-[3-(methoxymethyl)anilino]benzoate
SMILESCOCc1cccc(Nc2c(N)cccc2C(=O)OC)c1
InChIInChI=1S/C16H18N2O3/c1-20-10-11-5-3-6-12(9-11)18-15-13(16(19)21-2)7-4-8-14(15)17/h3-9,18H,10,17H2,1-2H3
InChIKeyGPLLGXNKZGQOJE-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.95
Rot. Bonds5

About methyl 3-amino-2-[3-(methoxymethyl)anilino]benzoate

methyl 3-amino-2-[3-(methoxymethyl)anilino]benzoate (PubChem CID 115934435) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is methyl 3-amino-2-[3-(methoxymethyl)anilino]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-2-[3-(methoxymethyl)anilino]benzoate
PubChem CID115934435
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Namemethyl 3-amino-2-[3-(methoxymethyl)anilino]benzoate
SMILESCOCc1cccc(Nc2c(N)cccc2C(=O)OC)c1
InChIInChI=1S/C16H18N2O3/c1-20-10-11-5-3-6-12(9-11)18-15-13(16(19)21-2)7-4-8-14(15)17/h3-9,18H,10,17H2,1-2H3
InChIKeyGPLLGXNKZGQOJE-UHFFFAOYSA-N
XLogP2.95
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.95
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 3-amino-2-(3-bromo-4-methylanilino)benzoate
CID 115935014
methyl 3-amino-2-(4-methoxyanilino)benzoate
CID 115933795
methyl 3-amino-2-(4-methylsulfanylanilino)benzoate
CID 115933878
2-[3-(methoxymethyl)anilino]-3-methylbenzenecarbothioamide
CID 107108022
methyl 3-amino-2-(benzylamino)benzoate
CID 112577696
4-amino-3-[3-(methoxymethyl)anilino]benzoic acid
CID 82784847
methyl 3-amino-2-(2,6-dichloroanilino)benzoate
CID 115935177
ethane;methyl 3-amino-2-(methylamino)benzoate
CID 144759892
methyl 2-amino-3-[3-(methoxymethyl)phenoxy]benzoate
CID 115547292
4,5-dimethoxy-2-N-[3-(methoxymethyl)phenyl]benzene-1,2-diamine
CID 83004428
methyl 6-[3-(methoxymethyl)anilino]pyrazine-2-carboxylate
CID 66451042
dimethyl 3-aminobenzene-1,2-dicarboxylate
CID 13399384

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-2-[3-(methoxymethyl)anilino]benzoate?
The IUPAC name of methyl 3-amino-2-[3-(methoxymethyl)anilino]benzoate (CID 115934435) is methyl 3-amino-2-[3-(methoxymethyl)anilino]benzoate.
What is the SMILES notation for methyl 3-amino-2-[3-(methoxymethyl)anilino]benzoate?
The canonical SMILES for methyl 3-amino-2-[3-(methoxymethyl)anilino]benzoate is COCc1cccc(Nc2c(N)cccc2C(=O)OC)c1.
What is the InChIKey of methyl 3-amino-2-[3-(methoxymethyl)anilino]benzoate?
The InChIKey is GPLLGXNKZGQOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-20-10-11-5-3-6-12(9-11)18-15-13(16(19)21-2)7-4-8-14(15)17/h3-9,18H,10,17H2,1-2H3.
What are the key properties of methyl 3-amino-2-[3-(methoxymethyl)anilino]benzoate?
methyl 3-amino-2-[3-(methoxymethyl)anilino]benzoate has a molecular weight of 286.33 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-2-[3-(methoxymethyl)anilino]benzoate is sourced from PubChem (CID 115934435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).