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

C16H18N2O3 — CID 115545752

IUPACmethyl 2-amino-3-(4-methoxy-N-methylanilino)benzoate
SMILESCOC(=O)c1cccc(N(C)c2ccc(OC)cc2)c1N
InChIInChI=1S/C16H18N2O3/c1-18(11-7-9-12(20-2)10-8-11)14-6-4-5-13(15(14)17)16(19)21-3/h4-10H,17H2,1-3H3
InChIKeyJMWSELUQACPVNC-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.83
Rot. Bonds4

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

methyl 2-amino-3-(4-methoxy-N-methylanilino)benzoate (PubChem CID 115545752) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is methyl 2-amino-3-(4-methoxy-N-methylanilino)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(4-methoxy-N-methylanilino)benzoate
PubChem CID115545752
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Namemethyl 2-amino-3-(4-methoxy-N-methylanilino)benzoate
SMILESCOC(=O)c1cccc(N(C)c2ccc(OC)cc2)c1N
InChIInChI=1S/C16H18N2O3/c1-18(11-7-9-12(20-2)10-8-11)14-6-4-5-13(15(14)17)16(19)21-3/h4-10H,17H2,1-3H3
InChIKeyJMWSELUQACPVNC-UHFFFAOYSA-N
XLogP2.83
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.83
H-Bond Donors ≤ 51
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-[methyl(pyridin-3-yl)amino]benzoate
CID 113333029
methyl 2-amino-3-(4-methoxyphenyl)benzoate
CID 171919931
methyl 2-amino-3-(4-methoxybenzoyl)benzoate
CID 18694348
methyl 2-amino-3-(4-methoxyanilino)benzoate
CID 115544118
methyl 2-amino-3-[bis(2-amino-2-oxoethyl)amino]benzoate
CID 115545965
dimethyl 3-(N,4-dimethylanilino)benzene-1,2-dicarboxylate
CID 164557361
3-amino-2-(4-methoxy-N-methylanilino)benzoic acid
CID 115934754
methyl 2-amino-3-(2-amino-3-methoxycarbonylphenyl)benzoate
CID 167435975
methyl 2-[(4-methoxyphenyl)methyl-methylamino]benzoate
CID 62028058
methyl 2-amino-3-[2-(dimethylamino)ethyl-propylamino]benzoate
CID 115545739
methyl 2-amino-3-[[2-(ethylamino)-2-oxoethyl]-methylamino]benzoate
CID 115545415
methyl 2-amino-3-[methyl-[(4-methylphenyl)methyl]amino]benzoate
CID 115544640

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(4-methoxy-N-methylanilino)benzoate?
The IUPAC name of methyl 2-amino-3-(4-methoxy-N-methylanilino)benzoate (CID 115545752) is methyl 2-amino-3-(4-methoxy-N-methylanilino)benzoate.
What is the SMILES notation for methyl 2-amino-3-(4-methoxy-N-methylanilino)benzoate?
The canonical SMILES for methyl 2-amino-3-(4-methoxy-N-methylanilino)benzoate is COC(=O)c1cccc(N(C)c2ccc(OC)cc2)c1N.
What is the InChIKey of methyl 2-amino-3-(4-methoxy-N-methylanilino)benzoate?
The InChIKey is JMWSELUQACPVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-18(11-7-9-12(20-2)10-8-11)14-6-4-5-13(15(14)17)16(19)21-3/h4-10H,17H2,1-3H3.
What are the key properties of methyl 2-amino-3-(4-methoxy-N-methylanilino)benzoate?
methyl 2-amino-3-(4-methoxy-N-methylanilino)benzoate has a molecular weight of 286.33 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(4-methoxy-N-methylanilino)benzoate is sourced from PubChem (CID 115545752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).