methyl 4-amino-3-[(2-methoxyphenyl)methylamino]benzoate

C16H18N2O3 — CID 82775514

IUPACmethyl 4-amino-3-[(2-methoxyphenyl)methylamino]benzoate
SMILESCOC(=O)c1ccc(N)c(NCc2ccccc2OC)c1
InChIInChI=1S/C16H18N2O3/c1-20-15-6-4-3-5-12(15)10-18-14-9-11(16(19)21-2)7-8-13(14)17/h3-9,18H,10,17H2,1-2H3
InChIKeyDZJRCUQSZREKBB-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.68
Rot. Bonds5

About methyl 4-amino-3-[(2-methoxyphenyl)methylamino]benzoate

methyl 4-amino-3-[(2-methoxyphenyl)methylamino]benzoate (PubChem CID 82775514) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is methyl 4-amino-3-[(2-methoxyphenyl)methylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-[(2-methoxyphenyl)methylamino]benzoate
PubChem CID82775514
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Namemethyl 4-amino-3-[(2-methoxyphenyl)methylamino]benzoate
SMILESCOC(=O)c1ccc(N)c(NCc2ccccc2OC)c1
InChIInChI=1S/C16H18N2O3/c1-20-15-6-4-3-5-12(15)10-18-14-9-11(16(19)21-2)7-8-13(14)17/h3-9,18H,10,17H2,1-2H3
InChIKeyDZJRCUQSZREKBB-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

4-amino-3-[(2-methoxyphenyl)methylamino]benzamide
CID 63355954
3-amino-4-[(2-methoxyphenyl)methylamino]benzamide
CID 43448336
4-bromo-2-N-[(2-methoxyphenyl)methyl]benzene-1,2-diamine
CID 65343041
methyl 4-amino-3-(2-phenylethylamino)benzoate
CID 82786010
1-[4-fluoro-3-[(2-methoxyphenyl)methylamino]phenyl]ethanone
CID 82535518
methyl 4-amino-3-[2-(methoxymethyl)anilino]benzoate
CID 82775744
methyl 4-fluoro-2-[(2-methoxyphenyl)methylamino]benzoate
CID 43735149
2-[2-[(2-methoxyphenyl)methylamino]phenyl]acetamide
CID 43738441
methyl 4-amino-3-(pyridin-3-ylmethylamino)benzoate
CID 82784968
methyl 4-amino-3-methoxybenzoate
CID 602411
methyl 4-chloro-3-[[3-[(2-methoxyphenyl)methylamino]-3-oxopropanoyl]amino]benzoate
CID 108946951
ethyl 4-[(2-methoxyphenyl)methylamino]benzoate
CID 2238269

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-[(2-methoxyphenyl)methylamino]benzoate?
The IUPAC name of methyl 4-amino-3-[(2-methoxyphenyl)methylamino]benzoate (CID 82775514) is methyl 4-amino-3-[(2-methoxyphenyl)methylamino]benzoate.
What is the SMILES notation for methyl 4-amino-3-[(2-methoxyphenyl)methylamino]benzoate?
The canonical SMILES for methyl 4-amino-3-[(2-methoxyphenyl)methylamino]benzoate is COC(=O)c1ccc(N)c(NCc2ccccc2OC)c1.
What is the InChIKey of methyl 4-amino-3-[(2-methoxyphenyl)methylamino]benzoate?
The InChIKey is DZJRCUQSZREKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-20-15-6-4-3-5-12(15)10-18-14-9-11(16(19)21-2)7-8-13(14)17/h3-9,18H,10,17H2,1-2H3.
What are the key properties of methyl 4-amino-3-[(2-methoxyphenyl)methylamino]benzoate?
methyl 4-amino-3-[(2-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 4-amino-3-[(2-methoxyphenyl)methylamino]benzoate is sourced from PubChem (CID 82775514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).