3-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]-4-fluorobenzoic acid

C16H23FN2O2 — CID 79311848

IUPAC3-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]-4-fluorobenzoic acid
SMILESCCN1CCCC1CN(C)Cc1cc(C(=O)O)ccc1F
InChIInChI=1S/C16H23FN2O2/c1-3-19-8-4-5-14(19)11-18(2)10-13-9-12(16(20)21)6-7-15(13)17/h6-7,9,14H,3-5,8,10-11H2,1-2H3,(H,20,21)
InChIKeyKJMPOGWBPOJPGD-UHFFFAOYSA-N
MW294.37 g/mol
LogP2.44
Rot. Bonds6

About 3-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]-4-fluorobenzoic acid

3-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]-4-fluorobenzoic acid (PubChem CID 79311848) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is 3-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]-4-fluorobenzoic acid
PubChem CID79311848
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Name3-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]-4-fluorobenzoic acid
SMILESCCN1CCCC1CN(C)Cc1cc(C(=O)O)ccc1F
InChIInChI=1S/C16H23FN2O2/c1-3-19-8-4-5-14(19)11-18(2)10-13-9-12(16(20)21)6-7-15(13)17/h6-7,9,14H,3-5,8,10-11H2,1-2H3,(H,20,21)
InChIKeyKJMPOGWBPOJPGD-UHFFFAOYSA-N
XLogP2.44
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]benzoic acid
CID 79319788
2-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]-6-fluorophenol
CID 112616372
N-[[2-(aminomethyl)-4-fluorophenyl]methyl]-1-(1-ethylpyrrolidin-2-yl)-N-methylmethanamine
CID 79303973
5-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]thiophene-2-carboxylic acid
CID 79319599
4-fluoro-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]benzoic acid
CID 107908033
2-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]aniline
CID 79303405
3-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]-5-fluoroaniline
CID 112646219
3-[(2,3-dimethylpiperidin-1-yl)methyl]-4-fluorobenzoic acid
CID 63067272
4-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]-5-methylthiophene-2-carbohydrazide
CID 80722173
3-[(4-ethylpiperazin-1-yl)methyl]-4-fluorobenzoic acid
CID 63067187
4-bromo-N-[(1-ethylpyrrolidin-2-yl)methyl]-2-fluoro-N-methylbenzamide
CID 79319793
3-[5-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]thiophen-2-yl]prop-2-enoic acid
CID 79308778

Frequently Asked Questions

What is the IUPAC name of 3-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]-4-fluorobenzoic acid (CID 79311848) is 3-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]-4-fluorobenzoic acid is CCN1CCCC1CN(C)Cc1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]-4-fluorobenzoic acid?
The InChIKey is KJMPOGWBPOJPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-3-19-8-4-5-14(19)11-18(2)10-13-9-12(16(20)21)6-7-15(13)17/h6-7,9,14H,3-5,8,10-11H2,1-2H3,(H,20,21).
What are the key properties of 3-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]-4-fluorobenzoic acid?
3-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]-4-fluorobenzoic acid has a molecular weight of 294.37 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]-4-fluorobenzoic acid is sourced from PubChem (CID 79311848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).