methyl 3-amino-5-[2-amino-6-(hydroxymethyl)phenyl]benzoate

C15H16N2O3 — CID 91801653

IUPACmethyl 3-amino-5-[2-amino-6-(hydroxymethyl)phenyl]benzoate
SMILESCOC(=O)c1cc(N)cc(-c2c(N)cccc2CO)c1
InChIInChI=1S/C15H16N2O3/c1-20-15(19)11-5-10(6-12(16)7-11)14-9(8-18)3-2-4-13(14)17/h2-7,18H,8,16-17H2,1H3
InChIKeyQOPVAEQGVSVEGE-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.80
Rot. Bonds3

About methyl 3-amino-5-[2-amino-6-(hydroxymethyl)phenyl]benzoate

methyl 3-amino-5-[2-amino-6-(hydroxymethyl)phenyl]benzoate (PubChem CID 91801653) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is methyl 3-amino-5-[2-amino-6-(hydroxymethyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-amino-5-[2-amino-6-(hydroxymethyl)phenyl]benzoate
PubChem CID91801653
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Namemethyl 3-amino-5-[2-amino-6-(hydroxymethyl)phenyl]benzoate
SMILESCOC(=O)c1cc(N)cc(-c2c(N)cccc2CO)c1
InChIInChI=1S/C15H16N2O3/c1-20-15(19)11-5-10(6-12(16)7-11)14-9(8-18)3-2-4-13(14)17/h2-7,18H,8,16-17H2,1H3
InChIKeyQOPVAEQGVSVEGE-UHFFFAOYSA-N
XLogP1.80
TPSA98.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-amino-5-[2-amino-6-(hydroxymethyl)phenyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-amino-5-(3-hydroxyphenyl)benzoate
CID 164888360
ethane;methyl 3-amino-5-(hydroxymethyl)benzoate
CID 145485073
methyl 3-amino-5-(2-hydroxyacetyl)benzoate
CID 90265389
methyl 4-(hydroxymethyl)naphthalene-2-carboxylate
CID 12749200
methyl 2-amino-6-[[2-(hydroxymethyl)phenoxy]methyl]benzoate
CID 104825496
methyl 3-amino-5-(4-piperidin-4-ylphenyl)benzoate
CID 139406872
methyl 3-amino-2-(hydroxymethyl)benzoate
CID 131624534
ethane;methyl 3-amino-5-(5-methyl-2-pyridinyl)benzoate
CID 143600440
methyl 3-[3-amino-5-(trifluoromethyl)phenyl]benzoate
CID 171392128
methyl 3-(4-aminofuran-3-yl)benzoate
CID 134284368
dimethyl 5-(4-methoxycarbonylphenyl)benzene-1,3-dicarboxylate
CID 118103022
dimethyl 5-[3-(4-methylphenyl)phenyl]benzene-1,3-dicarboxylate
CID 15533553

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-[2-amino-6-(hydroxymethyl)phenyl]benzoate?
The IUPAC name of methyl 3-amino-5-[2-amino-6-(hydroxymethyl)phenyl]benzoate (CID 91801653) is methyl 3-amino-5-[2-amino-6-(hydroxymethyl)phenyl]benzoate.
What is the SMILES notation for methyl 3-amino-5-[2-amino-6-(hydroxymethyl)phenyl]benzoate?
The canonical SMILES for methyl 3-amino-5-[2-amino-6-(hydroxymethyl)phenyl]benzoate is COC(=O)c1cc(N)cc(-c2c(N)cccc2CO)c1.
What is the InChIKey of methyl 3-amino-5-[2-amino-6-(hydroxymethyl)phenyl]benzoate?
The InChIKey is QOPVAEQGVSVEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-20-15(19)11-5-10(6-12(16)7-11)14-9(8-18)3-2-4-13(14)17/h2-7,18H,8,16-17H2,1H3.
What are the key properties of methyl 3-amino-5-[2-amino-6-(hydroxymethyl)phenyl]benzoate?
methyl 3-amino-5-[2-amino-6-(hydroxymethyl)phenyl]benzoate has a molecular weight of 272.30 g/mol, XLogP of 1.80, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-[2-amino-6-(hydroxymethyl)phenyl]benzoate is sourced from PubChem (CID 91801653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).