2-fluoro-4-[[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoic acid

C16H23FN2O2 — CID 106700025

IUPAC2-fluoro-4-[[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoic acid
SMILESCC(CNCc1ccc(C(=O)O)c(F)c1)CN1CCCC1
InChIInChI=1S/C16H23FN2O2/c1-12(11-19-6-2-3-7-19)9-18-10-13-4-5-14(16(20)21)15(17)8-13/h4-5,8,12,18H,2-3,6-7,9-11H2,1H3,(H,20,21)
InChIKeyBNQVIVHTIWWIJH-UHFFFAOYSA-N
MW294.37 g/mol
LogP2.35
Rot. Bonds7

About 2-fluoro-4-[[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoic acid

2-fluoro-4-[[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoic acid (PubChem CID 106700025) has the molecular formula C16H23FN2O2 and a molecular weight of 294.37 g/mol. Its IUPAC name is 2-fluoro-4-[[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoic acid
PubChem CID106700025
Molecular FormulaC16H23FN2O2
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Name2-fluoro-4-[[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoic acid
SMILESCC(CNCc1ccc(C(=O)O)c(F)c1)CN1CCCC1
InChIInChI=1S/C16H23FN2O2/c1-12(11-19-6-2-3-7-19)9-18-10-13-4-5-14(16(20)21)15(17)8-13/h4-5,8,12,18H,2-3,6-7,9-11H2,1H3,(H,20,21)
InChIKeyBNQVIVHTIWWIJH-UHFFFAOYSA-N
XLogP2.35
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]methyl]benzene-1,2-diol
CID 60957707
N-[(3,5-difluorophenyl)methyl]-2-methyl-3-pyrrolidin-1-ylpropan-1-amine
CID 115767635
1-[(3-fluoro-4-methylphenyl)methylamino]-3-pyrrolidin-1-ylpropan-2-ol
CID 110885348
N-[[3-(difluoromethyl)phenyl]methyl]-2-methyl-3-piperidin-1-ylpropan-1-amine
CID 115526373
2-methyl-N-[(3-methylphenyl)methyl]-3-piperidin-1-ylpropan-1-amine
CID 54893417
4-[[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]methyl]benzonitrile
CID 60957478
N-[(5-fluoro-3-pyridinyl)methyl]-2-methyl-3-pyrrolidin-1-ylpropan-1-amine
CID 104953477
N-[(4-chloro-2-fluorophenyl)methyl]-2-methyl-3-pyrrolidin-1-ylpropan-1-amine
CID 114842325
N-[(4-methoxy-3-methylphenyl)methyl]-2-methyl-3-piperidin-1-ylpropan-1-amine
CID 60961619
N-(1H-indol-5-ylmethyl)-2-methyl-3-pyrrolidin-1-ylpropan-1-amine
CID 102910856
2-fluoro-6-[[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]methyl]phenol
CID 112606832
N-[(3-methoxyphenyl)methyl]-2-methyl-3-pyrrolidin-1-ylpropan-1-amine
CID 60956731

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoic acid?
The IUPAC name of 2-fluoro-4-[[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoic acid (CID 106700025) is 2-fluoro-4-[[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoic acid?
The canonical SMILES for 2-fluoro-4-[[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoic acid is CC(CNCc1ccc(C(=O)O)c(F)c1)CN1CCCC1.
What is the InChIKey of 2-fluoro-4-[[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoic acid?
The InChIKey is BNQVIVHTIWWIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O2/c1-12(11-19-6-2-3-7-19)9-18-10-13-4-5-14(16(20)21)15(17)8-13/h4-5,8,12,18H,2-3,6-7,9-11H2,1H3,(H,20,21).
What are the key properties of 2-fluoro-4-[[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoic acid?
2-fluoro-4-[[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoic acid has a molecular weight of 294.37 g/mol, XLogP of 2.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[(2-methyl-3-pyrrolidin-1-ylpropyl)amino]methyl]benzoic acid is sourced from PubChem (CID 106700025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).