methyl 2-amino-4-fluoro-5-[2-methoxyethyl(propan-2-yl)amino]benzoate

C14H21FN2O3 — CID 82961193

IUPACmethyl 2-amino-4-fluoro-5-[2-methoxyethyl(propan-2-yl)amino]benzoate
SMILESCOCCN(c1cc(C(=O)OC)c(N)cc1F)C(C)C
InChIInChI=1S/C14H21FN2O3/c1-9(2)17(5-6-19-3)13-7-10(14(18)20-4)12(16)8-11(13)15/h7-9H,5-6,16H2,1-4H3
InChIKeyQAGDLUBGSISRMM-UHFFFAOYSA-N
MW284.33 g/mol
LogP2.06
Rot. Bonds6

About methyl 2-amino-4-fluoro-5-[2-methoxyethyl(propan-2-yl)amino]benzoate

methyl 2-amino-4-fluoro-5-[2-methoxyethyl(propan-2-yl)amino]benzoate (PubChem CID 82961193) has the molecular formula C14H21FN2O3 and a molecular weight of 284.33 g/mol. Its IUPAC name is methyl 2-amino-4-fluoro-5-[2-methoxyethyl(propan-2-yl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-4-fluoro-5-[2-methoxyethyl(propan-2-yl)amino]benzoate
PubChem CID82961193
Molecular FormulaC14H21FN2O3
Molecular Weight284.33 g/mol
Exact Mass284.15
IUPAC Namemethyl 2-amino-4-fluoro-5-[2-methoxyethyl(propan-2-yl)amino]benzoate
SMILESCOCCN(c1cc(C(=O)OC)c(N)cc1F)C(C)C
InChIInChI=1S/C14H21FN2O3/c1-9(2)17(5-6-19-3)13-7-10(14(18)20-4)12(16)8-11(13)15/h7-9H,5-6,16H2,1-4H3
InChIKeyQAGDLUBGSISRMM-UHFFFAOYSA-N
XLogP2.06
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-amino-4-fluoro-5-[2-methoxyethyl(propan-2-yl)amino]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 2-amino-4-fluoro-5-[methyl(2-propan-2-yloxyethyl)amino]benzoate
CID 81062018
methyl 2-amino-4-fluoro-5-[methyl-[3-(methylamino)-3-oxopropyl]amino]benzoate
CID 106917729
methyl 2-amino-5-[3-(dimethylamino)propyl-ethylamino]-4-fluorobenzoate
CID 102995958
2-amino-3-fluoro-6-[2-methoxyethyl(propan-2-yl)amino]benzoic acid
CID 83207318
5-amino-2-[2-methoxyethyl(propan-2-yl)amino]benzamide
CID 82960995
methyl 2,4-diamino-5-fluorobenzoate
CID 171030778
methyl 2-amino-4-fluoro-5-[methyl(2-thiophen-2-ylethyl)amino]benzoate
CID 79488975
methyl 2-amino-4-fluoro-5-[(2-hydroxycyclohexyl)-methylamino]benzoate
CID 102635847
ethyl 2-amino-5-[3,3-dimethylbutan-2-yl(methyl)amino]-4-fluorobenzoate
CID 63423710
(3-methoxy-3-oxopropyl) 2-amino-4,5-difluorobenzoate
CID 63950147
1-N-(1-cyclopropylethyl)-2-fluoro-5-methoxy-1-N-(2-methoxyethyl)benzene-1,4-diamine
CID 107259041
methyl 2-amino-4-fluoro-5-(2,3,3-trimethylbutylamino)benzoate
CID 83146930

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-fluoro-5-[2-methoxyethyl(propan-2-yl)amino]benzoate?
The IUPAC name of methyl 2-amino-4-fluoro-5-[2-methoxyethyl(propan-2-yl)amino]benzoate (CID 82961193) is methyl 2-amino-4-fluoro-5-[2-methoxyethyl(propan-2-yl)amino]benzoate.
What is the SMILES notation for methyl 2-amino-4-fluoro-5-[2-methoxyethyl(propan-2-yl)amino]benzoate?
The canonical SMILES for methyl 2-amino-4-fluoro-5-[2-methoxyethyl(propan-2-yl)amino]benzoate is COCCN(c1cc(C(=O)OC)c(N)cc1F)C(C)C.
What is the InChIKey of methyl 2-amino-4-fluoro-5-[2-methoxyethyl(propan-2-yl)amino]benzoate?
The InChIKey is QAGDLUBGSISRMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O3/c1-9(2)17(5-6-19-3)13-7-10(14(18)20-4)12(16)8-11(13)15/h7-9H,5-6,16H2,1-4H3.
What are the key properties of methyl 2-amino-4-fluoro-5-[2-methoxyethyl(propan-2-yl)amino]benzoate?
methyl 2-amino-4-fluoro-5-[2-methoxyethyl(propan-2-yl)amino]benzoate has a molecular weight of 284.33 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-fluoro-5-[2-methoxyethyl(propan-2-yl)amino]benzoate is sourced from PubChem (CID 82961193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).