methyl 2-fluoro-4-[2-(methylamino)ethylamino]benzoate

C11H15FN2O2 — CID 163518462

IUPACmethyl 2-fluoro-4-[2-(methylamino)ethylamino]benzoate
SMILESCNCCNc1ccc(C(=O)OC)c(F)c1
InChIInChI=1S/C11H15FN2O2/c1-13-5-6-14-8-3-4-9(10(12)7-8)11(15)16-2/h3-4,7,13-14H,5-6H2,1-2H3
InChIKeyDITYHMBRVBAKOS-UHFFFAOYSA-N
MW226.25 g/mol
LogP1.24
Rot. Bonds5

About methyl 2-fluoro-4-[2-(methylamino)ethylamino]benzoate

methyl 2-fluoro-4-[2-(methylamino)ethylamino]benzoate (PubChem CID 163518462) has the molecular formula C11H15FN2O2 and a molecular weight of 226.25 g/mol. Its IUPAC name is methyl 2-fluoro-4-[2-(methylamino)ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[2-(methylamino)ethylamino]benzoate
PubChem CID163518462
Molecular FormulaC11H15FN2O2
Molecular Weight226.25 g/mol
Exact Mass226.11
IUPAC Namemethyl 2-fluoro-4-[2-(methylamino)ethylamino]benzoate
SMILESCNCCNc1ccc(C(=O)OC)c(F)c1
InChIInChI=1S/C11H15FN2O2/c1-13-5-6-14-8-3-4-9(10(12)7-8)11(15)16-2/h3-4,7,13-14H,5-6H2,1-2H3
InChIKeyDITYHMBRVBAKOS-UHFFFAOYSA-N
XLogP1.24
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(3,4-dichloroanilino)methyl]-2-fluorobenzoate
CID 106699545
methyl 4-[[ethyl(methyl)carbamoyl]amino]-2-fluorobenzoate
CID 71969096
4-[(3-fluoro-4-methoxycarbonylphenyl)carbamoylamino]butanoic acid
CID 122086927
methyl 2-fluoro-5-(pentylamino)benzoate
CID 43715336
methyl 4-fluoro-2-[2-(methylamino)ethylsulfamoyl]benzoate
CID 119973384
CID 66666881
CID 66666881
methyl 4-[(3-bromo-4-chloroanilino)methyl]-2-fluorobenzoate
CID 106700212
methyl 2-fluoro-4-[(3-methylanilino)methyl]benzoate
CID 106699466
methyl 4-(2-aminoethoxy)-2-fluorobenzoate;hydrochloride
CID 69211241
methyl 4-(2-bromoethyl)-2-fluorobenzoate
CID 174467510
2-fluoro-4-[3-(methylamino)propanoylamino]benzoic acid
CID 114002257
methyl 2-fluoro-4-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]benzoate
CID 106699905

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[2-(methylamino)ethylamino]benzoate?
The IUPAC name of methyl 2-fluoro-4-[2-(methylamino)ethylamino]benzoate (CID 163518462) is methyl 2-fluoro-4-[2-(methylamino)ethylamino]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[2-(methylamino)ethylamino]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[2-(methylamino)ethylamino]benzoate is CNCCNc1ccc(C(=O)OC)c(F)c1.
What is the InChIKey of methyl 2-fluoro-4-[2-(methylamino)ethylamino]benzoate?
The InChIKey is DITYHMBRVBAKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15FN2O2/c1-13-5-6-14-8-3-4-9(10(12)7-8)11(15)16-2/h3-4,7,13-14H,5-6H2,1-2H3.
What are the key properties of methyl 2-fluoro-4-[2-(methylamino)ethylamino]benzoate?
methyl 2-fluoro-4-[2-(methylamino)ethylamino]benzoate has a molecular weight of 226.25 g/mol, XLogP of 1.24, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[2-(methylamino)ethylamino]benzoate is sourced from PubChem (CID 163518462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).