methyl 4-amino-3-[2-(methoxymethyl)anilino]benzoate

C16H18N2O3 — CID 82775744

IUPACmethyl 4-amino-3-[2-(methoxymethyl)anilino]benzoate
SMILESCOCc1ccccc1Nc1cc(C(=O)OC)ccc1N
InChIInChI=1S/C16H18N2O3/c1-20-10-12-5-3-4-6-14(12)18-15-9-11(16(19)21-2)7-8-13(15)17/h3-9,18H,10,17H2,1-2H3
InChIKeyNIKUAUDIFLNMDI-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.95
Rot. Bonds5

About methyl 4-amino-3-[2-(methoxymethyl)anilino]benzoate

methyl 4-amino-3-[2-(methoxymethyl)anilino]benzoate (PubChem CID 82775744) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is methyl 4-amino-3-[2-(methoxymethyl)anilino]benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-[2-(methoxymethyl)anilino]benzoate
PubChem CID82775744
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Namemethyl 4-amino-3-[2-(methoxymethyl)anilino]benzoate
SMILESCOCc1ccccc1Nc1cc(C(=O)OC)ccc1N
InChIInChI=1S/C16H18N2O3/c1-20-10-12-5-3-4-6-14(12)18-15-9-11(16(19)21-2)7-8-13(15)17/h3-9,18H,10,17H2,1-2H3
InChIKeyNIKUAUDIFLNMDI-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 4-amino-3-(2-bromoanilino)benzoate
CID 82785601
4-amino-N-[2-(methoxymethyl)phenyl]-3-methylbenzamide
CID 43701008
methyl 4-amino-3-(3-chloro-2-methylanilino)benzoate
CID 82791199
methyl 4-amino-3-[(2-methoxyphenyl)methylamino]benzoate
CID 82775514
4-[2-(methoxymethyl)anilino]-3-methylbenzoic acid
CID 63212427
methyl 4-(2-aminoanilino)benzoate
CID 68667054
methyl 4-amino-3-(3,5-dimethylanilino)benzoate
CID 82784878
ethyl 4-amino-3-(2-methylsulfanylanilino)benzoate
CID 107645829
2-amino-4-[2-(methoxymethyl)anilino]benzoic acid
CID 104500392
methyl 4-amino-3-(4-chloro-2-iodoanilino)benzoate
CID 107637828
methyl 4-amino-3-(2-phenylethylamino)benzoate
CID 82786010
methyl 4-amino-3-(phenoxymethyl)benzoate
CID 13399995

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-[2-(methoxymethyl)anilino]benzoate?
The IUPAC name of methyl 4-amino-3-[2-(methoxymethyl)anilino]benzoate (CID 82775744) is methyl 4-amino-3-[2-(methoxymethyl)anilino]benzoate.
What is the SMILES notation for methyl 4-amino-3-[2-(methoxymethyl)anilino]benzoate?
The canonical SMILES for methyl 4-amino-3-[2-(methoxymethyl)anilino]benzoate is COCc1ccccc1Nc1cc(C(=O)OC)ccc1N.
What is the InChIKey of methyl 4-amino-3-[2-(methoxymethyl)anilino]benzoate?
The InChIKey is NIKUAUDIFLNMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-20-10-12-5-3-4-6-14(12)18-15-9-11(16(19)21-2)7-8-13(15)17/h3-9,18H,10,17H2,1-2H3.
What are the key properties of methyl 4-amino-3-[2-(methoxymethyl)anilino]benzoate?
methyl 4-amino-3-[2-(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 4-amino-3-[2-(methoxymethyl)anilino]benzoate is sourced from PubChem (CID 82775744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).