4-[2-(dimethylamino)ethyl-methylamino]-3-fluorobenzoic acid

C12H17FN2O2 — CID 63695246

IUPAC4-[2-(dimethylamino)ethyl-methylamino]-3-fluorobenzoic acid
SMILESCN(C)CCN(C)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C12H17FN2O2/c1-14(2)6-7-15(3)11-5-4-9(12(16)17)8-10(11)13/h4-5,8H,6-7H2,1-3H3,(H,16,17)
InChIKeyBRPJJHSRLVHZDV-UHFFFAOYSA-N
MW240.28 g/mol
LogP1.52
Rot. Bonds5

About 4-[2-(dimethylamino)ethyl-methylamino]-3-fluorobenzoic acid

4-[2-(dimethylamino)ethyl-methylamino]-3-fluorobenzoic acid (PubChem CID 63695246) has the molecular formula C12H17FN2O2 and a molecular weight of 240.28 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethyl-methylamino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethyl-methylamino]-3-fluorobenzoic acid
PubChem CID63695246
Molecular FormulaC12H17FN2O2
Molecular Weight240.28 g/mol
Exact Mass240.13
IUPAC Name4-[2-(dimethylamino)ethyl-methylamino]-3-fluorobenzoic acid
SMILESCN(C)CCN(C)c1ccc(C(=O)O)cc1F
InChIInChI=1S/C12H17FN2O2/c1-14(2)6-7-15(3)11-5-4-9(12(16)17)8-10(11)13/h4-5,8H,6-7H2,1-3H3,(H,16,17)
InChIKeyBRPJJHSRLVHZDV-UHFFFAOYSA-N
XLogP1.52
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.28
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[ethyl(methyl)amino]-3-fluorobenzoic acid
CID 43263559
4-[[2-(dimethylamino)-2-oxoethyl]-methylamino]-3-fluorobenzoic acid
CID 43375097
3-[2-(dimethylamino)ethyl-methylamino]-4-nitrobenzoic acid
CID 82784235
(E)-3-[4-[2-(dimethylamino)ethyl-methylamino]-3-fluorophenyl]prop-2-enoic acid
CID 55226773
4-[2-(dimethylamino)ethyl-methylamino]-2,3-difluorobenzoic acid
CID 107935744
4-[(dimethylamino)methyl]-3-fluorobenzoic acid
CID 63068051
3-methyl-4-[methyl(propyl)amino]benzoic acid
CID 62120072
3-(4-carbamoyl-2-fluoro-N-methylanilino)-2-methylpropanoic acid
CID 55007341
3-fluoro-4-[methyl(oxan-3-ylmethyl)amino]benzoic acid
CID 63711698
N'-[4-[(tert-butylamino)methyl]-2-fluorophenyl]-N,N,N'-trimethylethane-1,2-diamine
CID 63700770
3-chloro-4-[2-(dimethylamino)ethyl-propylamino]benzoic acid
CID 63088812
4-(3,5-dicyclopropyl-N-methylanilino)-3-fluorobenzoic acid
CID 156776193

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethyl-methylamino]-3-fluorobenzoic acid?
The IUPAC name of 4-[2-(dimethylamino)ethyl-methylamino]-3-fluorobenzoic acid (CID 63695246) is 4-[2-(dimethylamino)ethyl-methylamino]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[2-(dimethylamino)ethyl-methylamino]-3-fluorobenzoic acid?
The canonical SMILES for 4-[2-(dimethylamino)ethyl-methylamino]-3-fluorobenzoic acid is CN(C)CCN(C)c1ccc(C(=O)O)cc1F.
What is the InChIKey of 4-[2-(dimethylamino)ethyl-methylamino]-3-fluorobenzoic acid?
The InChIKey is BRPJJHSRLVHZDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2/c1-14(2)6-7-15(3)11-5-4-9(12(16)17)8-10(11)13/h4-5,8H,6-7H2,1-3H3,(H,16,17).
What are the key properties of 4-[2-(dimethylamino)ethyl-methylamino]-3-fluorobenzoic acid?
4-[2-(dimethylamino)ethyl-methylamino]-3-fluorobenzoic acid has a molecular weight of 240.28 g/mol, XLogP of 1.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethyl-methylamino]-3-fluorobenzoic acid is sourced from PubChem (CID 63695246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).