ethyl 2-amino-5-[3,3-dimethylbutan-2-yl(methyl)amino]-4-fluorobenzoate

C16H25FN2O2 — CID 63423710

IUPACethyl 2-amino-5-[3,3-dimethylbutan-2-yl(methyl)amino]-4-fluorobenzoate
SMILESCCOC(=O)c1cc(N(C)C(C)C(C)(C)C)c(F)cc1N
InChIInChI=1S/C16H25FN2O2/c1-7-21-15(20)11-8-14(12(17)9-13(11)18)19(6)10(2)16(3,4)5/h8-10H,7,18H2,1-6H3
InChIKeyVMLFESXBAUDSSI-UHFFFAOYSA-N
MW296.39 g/mol
LogP3.46
Rot. Bonds4

About ethyl 2-amino-5-[3,3-dimethylbutan-2-yl(methyl)amino]-4-fluorobenzoate

ethyl 2-amino-5-[3,3-dimethylbutan-2-yl(methyl)amino]-4-fluorobenzoate (PubChem CID 63423710) has the molecular formula C16H25FN2O2 and a molecular weight of 296.39 g/mol. Its IUPAC name is ethyl 2-amino-5-[3,3-dimethylbutan-2-yl(methyl)amino]-4-fluorobenzoate.

Molecular Properties

Compound Nameethyl 2-amino-5-[3,3-dimethylbutan-2-yl(methyl)amino]-4-fluorobenzoate
PubChem CID63423710
Molecular FormulaC16H25FN2O2
Molecular Weight296.39 g/mol
Exact Mass296.19
IUPAC Nameethyl 2-amino-5-[3,3-dimethylbutan-2-yl(methyl)amino]-4-fluorobenzoate
SMILESCCOC(=O)c1cc(N(C)C(C)C(C)(C)C)c(F)cc1N
InChIInChI=1S/C16H25FN2O2/c1-7-21-15(20)11-8-14(12(17)9-13(11)18)19(6)10(2)16(3,4)5/h8-10H,7,18H2,1-6H3
InChIKeyVMLFESXBAUDSSI-UHFFFAOYSA-N
XLogP3.46
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 53.46
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

ethyl 4-amino-3-[3,3-dimethylbutan-2-yl(methyl)amino]benzoate
CID 82785674
ethyl 2-amino-5-[butyl(ethyl)amino]-4-fluorobenzoate
CID 63425785
ethyl 2-amino-4-fluoro-5-(1,1,1-trifluoropropan-2-yloxy)benzoate
CID 66277853
ethyl 2-amino-5-(2,2-difluoroethoxy)-4-fluorobenzoate
CID 82006440
ethyl 2-amino-4-fluoro-5-(prop-2-ynylamino)benzoate
CID 165477143
methyl 2-amino-4-fluoro-5-[2-methoxyethyl(propan-2-yl)amino]benzoate
CID 82961193
ethyl 2-amino-4-fluoro-5-(2-methylsulfinylethylamino)benzoate
CID 113480458
methyl 2-amino-4-fluoro-5-[methyl(2-propan-2-yloxyethyl)amino]benzoate
CID 81062018
ethyl 2-amino-4-fluoro-5-(4-fluorophenyl)sulfanylbenzoate
CID 63423428
ethyl 2-amino-5-[2-[cyclopropyl(methyl)amino]ethylamino]-4-fluorobenzoate
CID 62978910
methyl 2-amino-5-[3-(dimethylamino)propyl-ethylamino]-4-fluorobenzoate
CID 102995958
ethyl 2-amino-5-(difluoromethoxy)-4-methylbenzoate
CID 171011069

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-5-[3,3-dimethylbutan-2-yl(methyl)amino]-4-fluorobenzoate?
The IUPAC name of ethyl 2-amino-5-[3,3-dimethylbutan-2-yl(methyl)amino]-4-fluorobenzoate (CID 63423710) is ethyl 2-amino-5-[3,3-dimethylbutan-2-yl(methyl)amino]-4-fluorobenzoate.
What is the SMILES notation for ethyl 2-amino-5-[3,3-dimethylbutan-2-yl(methyl)amino]-4-fluorobenzoate?
The canonical SMILES for ethyl 2-amino-5-[3,3-dimethylbutan-2-yl(methyl)amino]-4-fluorobenzoate is CCOC(=O)c1cc(N(C)C(C)C(C)(C)C)c(F)cc1N.
What is the InChIKey of ethyl 2-amino-5-[3,3-dimethylbutan-2-yl(methyl)amino]-4-fluorobenzoate?
The InChIKey is VMLFESXBAUDSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O2/c1-7-21-15(20)11-8-14(12(17)9-13(11)18)19(6)10(2)16(3,4)5/h8-10H,7,18H2,1-6H3.
What are the key properties of ethyl 2-amino-5-[3,3-dimethylbutan-2-yl(methyl)amino]-4-fluorobenzoate?
ethyl 2-amino-5-[3,3-dimethylbutan-2-yl(methyl)amino]-4-fluorobenzoate has a molecular weight of 296.39 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-5-[3,3-dimethylbutan-2-yl(methyl)amino]-4-fluorobenzoate is sourced from PubChem (CID 63423710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).