5-fluoro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid

C15H21FN2O2 — CID 63292654

IUPAC5-fluoro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid
SMILESCN1CCC(CN(C)Cc2ccc(F)cc2C(=O)O)C1
InChIInChI=1S/C15H21FN2O2/c1-17-6-5-11(8-17)9-18(2)10-12-3-4-13(16)7-14(12)15(19)20/h3-4,7,11H,5-6,8-10H2,1-2H3,(H,19,20)
InChIKeyCELCNZJUNGLXJP-UHFFFAOYSA-N
MW280.34 g/mol
LogP1.91
Rot. Bonds5

About 5-fluoro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid

5-fluoro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid (PubChem CID 63292654) has the molecular formula C15H21FN2O2 and a molecular weight of 280.34 g/mol. Its IUPAC name is 5-fluoro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid
PubChem CID63292654
Molecular FormulaC15H21FN2O2
Molecular Weight280.34 g/mol
Exact Mass280.16
IUPAC Name5-fluoro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid
SMILESCN1CCC(CN(C)Cc2ccc(F)cc2C(=O)O)C1
InChIInChI=1S/C15H21FN2O2/c1-17-6-5-11(8-17)9-18(2)10-12-3-4-13(16)7-14(12)15(19)20/h3-4,7,11H,5-6,8-10H2,1-2H3,(H,19,20)
InChIKeyCELCNZJUNGLXJP-UHFFFAOYSA-N
XLogP1.91
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzonitrile
CID 104982822
4-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid
CID 63274047
2-[[[1-(dimethylamino)cyclobutyl]methyl-methylamino]methyl]-5-fluorobenzoic acid
CID 105418433
1-[4-hydroxy-3-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]phenyl]ethanone
CID 63274058
3-fluoro-4-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzenecarbothioamide
CID 63275566
2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]phenol
CID 82980533
4-fluoro-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]benzoic acid
CID 107908033
5-fluoro-2-[[(3-fluorophenyl)methyl-methylamino]methyl]benzoic acid
CID 63289360
1-(4-fluorophenyl)-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]butan-1-one
CID 63273502
5-fluoro-2-[[methyl-(2-methyloxolan-3-yl)amino]methyl]benzoic acid
CID 82754922
2-[[cyclopropyl(ethyl)amino]methyl]-5-fluorobenzoic acid
CID 63289445
N-[(4-bromo-2-fluorophenyl)methyl]-N-methyl-1-(1-methylpiperidin-4-yl)methanamine
CID 55173452

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid?
The IUPAC name of 5-fluoro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid (CID 63292654) is 5-fluoro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid.
What is the SMILES notation for 5-fluoro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid?
The canonical SMILES for 5-fluoro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid is CN1CCC(CN(C)Cc2ccc(F)cc2C(=O)O)C1.
What is the InChIKey of 5-fluoro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid?
The InChIKey is CELCNZJUNGLXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2/c1-17-6-5-11(8-17)9-18(2)10-12-3-4-13(16)7-14(12)15(19)20/h3-4,7,11H,5-6,8-10H2,1-2H3,(H,19,20).
What are the key properties of 5-fluoro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid?
5-fluoro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid has a molecular weight of 280.34 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid is sourced from PubChem (CID 63292654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).