ethyl 2-amino-5-[butyl(ethyl)amino]-4-fluorobenzoate

C15H23FN2O2 — CID 63425785

IUPACethyl 2-amino-5-[butyl(ethyl)amino]-4-fluorobenzoate
SMILESCCCCN(CC)c1cc(C(=O)OCC)c(N)cc1F
InChIInChI=1S/C15H23FN2O2/c1-4-7-8-18(5-2)14-9-11(15(19)20-6-3)13(17)10-12(14)16/h9-10H,4-8,17H2,1-3H3
InChIKeyHDALWIFKWBVBCJ-UHFFFAOYSA-N
MW282.36 g/mol
LogP3.21
Rot. Bonds7

About ethyl 2-amino-5-[butyl(ethyl)amino]-4-fluorobenzoate

ethyl 2-amino-5-[butyl(ethyl)amino]-4-fluorobenzoate (PubChem CID 63425785) has the molecular formula C15H23FN2O2 and a molecular weight of 282.36 g/mol. Its IUPAC name is ethyl 2-amino-5-[butyl(ethyl)amino]-4-fluorobenzoate.

Molecular Properties

Compound Nameethyl 2-amino-5-[butyl(ethyl)amino]-4-fluorobenzoate
PubChem CID63425785
Molecular FormulaC15H23FN2O2
Molecular Weight282.36 g/mol
Exact Mass282.17
IUPAC Nameethyl 2-amino-5-[butyl(ethyl)amino]-4-fluorobenzoate
SMILESCCCCN(CC)c1cc(C(=O)OCC)c(N)cc1F
InChIInChI=1S/C15H23FN2O2/c1-4-7-8-18(5-2)14-9-11(15(19)20-6-3)13(17)10-12(14)16/h9-10H,4-8,17H2,1-3H3
InChIKeyHDALWIFKWBVBCJ-UHFFFAOYSA-N
XLogP3.21
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-5-[3-(dimethylamino)propyl-ethylamino]-4-fluorobenzoate
CID 102995958
ethyl 2-amino-5-(dibutylamino)benzoate
CID 63425143
ethyl 2-amino-5-[3,3-dimethylbutan-2-yl(methyl)amino]-4-fluorobenzoate
CID 63423710
1-N-butyl-1-N-ethyl-4-fluoro-5-propan-2-yloxybenzene-1,2-diamine
CID 63592910
ethyl 2-amino-5-[ethyl(3-hydroxypropyl)amino]pyridine-4-carboxylate
CID 114195355
ethyl 2-amino-5-(2,2-difluoroethoxy)-4-fluorobenzoate
CID 82006440
ethyl 3-amino-4-[ethyl(3-hydroxypropyl)amino]benzoate
CID 113468914
methyl 5-amino-2-[butyl(ethyl)amino]pyridine-4-carboxylate
CID 114089987
methyl 2-amino-4-fluoro-5-[2-methoxyethyl(propan-2-yl)amino]benzoate
CID 82961193
2-(2-amino-N-butyl-4-fluoro-5-methoxyanilino)acetamide
CID 55216070
ethyl 2-amino-3-[(2-amino-2-oxoethyl)-butylamino]benzoate
CID 115545550
ethyl 2-amino-5-[butan-2-yl(butyl)amino]benzoate
CID 63423618

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-[butyl(ethyl)amino]-4-fluorobenzoate?
The IUPAC name of ethyl 2-amino-5-[butyl(ethyl)amino]-4-fluorobenzoate (CID 63425785) is ethyl 2-amino-5-[butyl(ethyl)amino]-4-fluorobenzoate.
What is the SMILES notation for ethyl 2-amino-5-[butyl(ethyl)amino]-4-fluorobenzoate?
The canonical SMILES for ethyl 2-amino-5-[butyl(ethyl)amino]-4-fluorobenzoate is CCCCN(CC)c1cc(C(=O)OCC)c(N)cc1F.
What is the InChIKey of ethyl 2-amino-5-[butyl(ethyl)amino]-4-fluorobenzoate?
The InChIKey is HDALWIFKWBVBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2O2/c1-4-7-8-18(5-2)14-9-11(15(19)20-6-3)13(17)10-12(14)16/h9-10H,4-8,17H2,1-3H3.
What are the key properties of ethyl 2-amino-5-[butyl(ethyl)amino]-4-fluorobenzoate?
ethyl 2-amino-5-[butyl(ethyl)amino]-4-fluorobenzoate has a molecular weight of 282.36 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-[butyl(ethyl)amino]-4-fluorobenzoate is sourced from PubChem (CID 63425785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).