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

C14H21FN2O3 — CID 81062018

IUPACmethyl 2-amino-4-fluoro-5-[methyl(2-propan-2-yloxyethyl)amino]benzoate
SMILESCOC(=O)c1cc(N(C)CCOC(C)C)c(F)cc1N
InChIInChI=1S/C14H21FN2O3/c1-9(2)20-6-5-17(3)13-7-10(14(18)19-4)12(16)8-11(13)15/h7-9H,5-6,16H2,1-4H3
InChIKeyUFUOMRLJRNMQTD-UHFFFAOYSA-N
MW284.33 g/mol
LogP2.06
Rot. Bonds6

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

methyl 2-amino-4-fluoro-5-[methyl(2-propan-2-yloxyethyl)amino]benzoate (PubChem CID 81062018) has the molecular formula C14H21FN2O3 and a molecular weight of 284.33 g/mol. Its IUPAC name is methyl 2-amino-4-fluoro-5-[methyl(2-propan-2-yloxyethyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-4-fluoro-5-[methyl(2-propan-2-yloxyethyl)amino]benzoate
PubChem CID81062018
Molecular FormulaC14H21FN2O3
Molecular Weight284.33 g/mol
Exact Mass284.15
IUPAC Namemethyl 2-amino-4-fluoro-5-[methyl(2-propan-2-yloxyethyl)amino]benzoate
SMILESCOC(=O)c1cc(N(C)CCOC(C)C)c(F)cc1N
InChIInChI=1S/C14H21FN2O3/c1-9(2)20-6-5-17(3)13-7-10(14(18)19-4)12(16)8-11(13)15/h7-9H,5-6,16H2,1-4H3
InChIKeyUFUOMRLJRNMQTD-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'}

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Related Compounds

methyl 2-amino-4-fluoro-5-[methyl-[3-(methylamino)-3-oxopropyl]amino]benzoate
CID 106917729
methyl 2-amino-4-fluoro-5-[2-methoxyethyl(propan-2-yl)amino]benzoate
CID 82961193
methyl 2-amino-4-fluoro-5-[methyl(2-thiophen-2-ylethyl)amino]benzoate
CID 79488975
4-chloro-5-fluoro-2-N-methyl-2-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine
CID 114089060
methyl 2-amino-5-[3-(dimethylamino)propyl-ethylamino]-4-fluorobenzoate
CID 102995958
1-[5-fluoro-4-methyl-2-[methyl(2-propan-2-yloxyethyl)amino]phenyl]ethanone
CID 81055237
methyl 3-amino-2-[methyl(2-propan-2-yloxyethyl)amino]pyridine-4-carboxylate
CID 81062020
4-fluoro-2-N-methyl-2-N-(2-propan-2-yloxyethyl)benzene-1,2-diamine
CID 81058264
methyl 5-amino-6-[methyl(2-propan-2-yloxyethyl)amino]pyridine-2-carboxylate
CID 114407218
methyl 2-amino-4-fluoro-5-[(2-hydroxycyclohexyl)-methylamino]benzoate
CID 102635847
2-fluoro-5-[methyl(2-propan-2-yloxyethyl)amino]-4-nitrobenzoic acid
CID 104700070
methyl 2,4-diamino-5-fluorobenzoate
CID 171030778

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-fluoro-5-[methyl(2-propan-2-yloxyethyl)amino]benzoate?
The IUPAC name of methyl 2-amino-4-fluoro-5-[methyl(2-propan-2-yloxyethyl)amino]benzoate (CID 81062018) is methyl 2-amino-4-fluoro-5-[methyl(2-propan-2-yloxyethyl)amino]benzoate.
What is the SMILES notation for methyl 2-amino-4-fluoro-5-[methyl(2-propan-2-yloxyethyl)amino]benzoate?
The canonical SMILES for methyl 2-amino-4-fluoro-5-[methyl(2-propan-2-yloxyethyl)amino]benzoate is COC(=O)c1cc(N(C)CCOC(C)C)c(F)cc1N.
What is the InChIKey of methyl 2-amino-4-fluoro-5-[methyl(2-propan-2-yloxyethyl)amino]benzoate?
The InChIKey is UFUOMRLJRNMQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21FN2O3/c1-9(2)20-6-5-17(3)13-7-10(14(18)19-4)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-[methyl(2-propan-2-yloxyethyl)amino]benzoate?
methyl 2-amino-4-fluoro-5-[methyl(2-propan-2-yloxyethyl)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-[methyl(2-propan-2-yloxyethyl)amino]benzoate is sourced from PubChem (CID 81062018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).