methyl 2-amino-5-(2,3,4-trimethoxyphenyl)benzoate

C17H19NO5 — CID 82572924

IUPACmethyl 2-amino-5-(2,3,4-trimethoxyphenyl)benzoate
SMILESCOC(=O)c1cc(-c2ccc(OC)c(OC)c2OC)ccc1N
InChIInChI=1S/C17H19NO5/c1-20-14-8-6-11(15(21-2)16(14)22-3)10-5-7-13(18)12(9-10)17(19)23-4/h5-9H,18H2,1-4H3
InChIKeyBUCHPPCHOSRNRE-UHFFFAOYSA-N
MW317.34 g/mol
LogP2.75
Rot. Bonds5

About methyl 2-amino-5-(2,3,4-trimethoxyphenyl)benzoate

methyl 2-amino-5-(2,3,4-trimethoxyphenyl)benzoate (PubChem CID 82572924) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is methyl 2-amino-5-(2,3,4-trimethoxyphenyl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-5-(2,3,4-trimethoxyphenyl)benzoate
PubChem CID82572924
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Namemethyl 2-amino-5-(2,3,4-trimethoxyphenyl)benzoate
SMILESCOC(=O)c1cc(-c2ccc(OC)c(OC)c2OC)ccc1N
InChIInChI=1S/C17H19NO5/c1-20-14-8-6-11(15(21-2)16(14)22-3)10-5-7-13(18)12(9-10)17(19)23-4/h5-9H,18H2,1-4H3
InChIKeyBUCHPPCHOSRNRE-UHFFFAOYSA-N
XLogP2.75
TPSA80.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-(2,3,4-trimethoxyphenyl)benzoate?
The IUPAC name of methyl 2-amino-5-(2,3,4-trimethoxyphenyl)benzoate (CID 82572924) is methyl 2-amino-5-(2,3,4-trimethoxyphenyl)benzoate.
What is the SMILES notation for methyl 2-amino-5-(2,3,4-trimethoxyphenyl)benzoate?
The canonical SMILES for methyl 2-amino-5-(2,3,4-trimethoxyphenyl)benzoate is COC(=O)c1cc(-c2ccc(OC)c(OC)c2OC)ccc1N.
What is the InChIKey of methyl 2-amino-5-(2,3,4-trimethoxyphenyl)benzoate?
The InChIKey is BUCHPPCHOSRNRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5/c1-20-14-8-6-11(15(21-2)16(14)22-3)10-5-7-13(18)12(9-10)17(19)23-4/h5-9H,18H2,1-4H3.
What are the key properties of methyl 2-amino-5-(2,3,4-trimethoxyphenyl)benzoate?
methyl 2-amino-5-(2,3,4-trimethoxyphenyl)benzoate has a molecular weight of 317.34 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-(2,3,4-trimethoxyphenyl)benzoate is sourced from PubChem (CID 82572924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).