methyl 2-amino-3-[(3-methoxyphenyl)methylamino]benzoate

C16H18N2O3 — CID 115545001

IUPACmethyl 2-amino-3-[(3-methoxyphenyl)methylamino]benzoate
SMILESCOC(=O)c1cccc(NCc2cccc(OC)c2)c1N
InChIInChI=1S/C16H18N2O3/c1-20-12-6-3-5-11(9-12)10-18-14-8-4-7-13(15(14)17)16(19)21-2/h3-9,18H,10,17H2,1-2H3
InChIKeyCUHHLLXMZIKGBC-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.68
Rot. Bonds5

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

methyl 2-amino-3-[(3-methoxyphenyl)methylamino]benzoate (PubChem CID 115545001) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is methyl 2-amino-3-[(3-methoxyphenyl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[(3-methoxyphenyl)methylamino]benzoate
PubChem CID115545001
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Namemethyl 2-amino-3-[(3-methoxyphenyl)methylamino]benzoate
SMILESCOC(=O)c1cccc(NCc2cccc(OC)c2)c1N
InChIInChI=1S/C16H18N2O3/c1-20-12-6-3-5-11(9-12)10-18-14-8-4-7-13(15(14)17)16(19)21-2/h3-9,18H,10,17H2,1-2H3
InChIKeyCUHHLLXMZIKGBC-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
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 2-amino-3-[(4-ethylphenyl)methylamino]benzoate
CID 106900672
3-fluoro-1-N-[(3-methoxyphenyl)methyl]benzene-1,2-diamine
CID 54911085
3-[(3-methoxyphenyl)methylamino]-2-methylbenzoic acid
CID 17059607
2-[[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl]amino]benzamide
CID 31526257
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-(4-methoxyanilino)benzoate
CID 115544118
methyl 2-[(3-methoxyphenyl)methylamino]cyclobutene-1-carboxylate
CID 46895283
4-bromo-2-[(3-methoxyphenyl)methylamino]benzoic acid
CID 114907248
3-N-[(3-methoxyphenyl)methyl]-4-methylbenzene-1,3-diamine
CID 62589428
2-amino-3-[(3-bromophenyl)methylamino]benzamide
CID 113332669

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[(3-methoxyphenyl)methylamino]benzoate?
The IUPAC name of methyl 2-amino-3-[(3-methoxyphenyl)methylamino]benzoate (CID 115545001) is methyl 2-amino-3-[(3-methoxyphenyl)methylamino]benzoate.
What is the SMILES notation for methyl 2-amino-3-[(3-methoxyphenyl)methylamino]benzoate?
The canonical SMILES for methyl 2-amino-3-[(3-methoxyphenyl)methylamino]benzoate is COC(=O)c1cccc(NCc2cccc(OC)c2)c1N.
What is the InChIKey of methyl 2-amino-3-[(3-methoxyphenyl)methylamino]benzoate?
The InChIKey is CUHHLLXMZIKGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-20-12-6-3-5-11(9-12)10-18-14-8-4-7-13(15(14)17)16(19)21-2/h3-9,18H,10,17H2,1-2H3.
What are the key properties of methyl 2-amino-3-[(3-methoxyphenyl)methylamino]benzoate?
methyl 2-amino-3-[(3-methoxyphenyl)methylamino]benzoate has a molecular weight of 286.33 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[(3-methoxyphenyl)methylamino]benzoate is sourced from PubChem (CID 115545001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).