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

C15H21FN2O2 — CID 107908033

IUPAC4-fluoro-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]benzoic acid
SMILESCN(Cc1cc(F)ccc1C(=O)O)CC1CCCN1C
InChIInChI=1S/C15H21FN2O2/c1-17(10-13-4-3-7-18(13)2)9-11-8-12(16)5-6-14(11)15(19)20/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H,19,20)
InChIKeyDZLNUVRMKVYXSU-UHFFFAOYSA-N
MW280.34 g/mol
LogP2.05
Rot. Bonds5

About 4-fluoro-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]benzoic acid

4-fluoro-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]benzoic acid (PubChem CID 107908033) has the molecular formula C15H21FN2O2 and a molecular weight of 280.34 g/mol. Its IUPAC name is 4-fluoro-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]benzoic acid
PubChem CID107908033
Molecular FormulaC15H21FN2O2
Molecular Weight280.34 g/mol
Exact Mass280.16
IUPAC Name4-fluoro-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]benzoic acid
SMILESCN(Cc1cc(F)ccc1C(=O)O)CC1CCCN1C
InChIInChI=1S/C15H21FN2O2/c1-17(10-13-4-3-7-18(13)2)9-11-8-12(16)5-6-14(11)15(19)20/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H,19,20)
InChIKeyDZLNUVRMKVYXSU-UHFFFAOYSA-N
XLogP2.05
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 ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[methyl-[(1-methylpiperidin-2-yl)methyl]amino]methyl]benzoic acid
CID 77081369
N-[(2-bromo-4-fluorophenyl)methyl]-N-methyl-1-(1-methylpyrrolidin-2-yl)methanamine
CID 79315406
2-bromo-4-fluoro-N-methyl-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 79318747
2-[(dimethylamino)methyl]-4-fluorobenzoic acid
CID 107907408
4-methyl-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]phenol
CID 82982815
3-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]-4-fluorobenzoic acid
CID 79311848
N-[(2-fluoro-5-methylphenyl)methyl]-N-methyl-1-[(2S)-1-methylpiperidin-2-yl]methanamine
CID 99931195
N-[(2-fluoro-5-methylphenyl)methyl]-N-methyl-1-[(2R)-1-methylpiperidin-2-yl]methanamine
CID 99931196
N-[[4-(aminomethyl)-2-fluorophenyl]methyl]-N-methyl-1-(1-methylpyrrolidin-2-yl)methanamine
CID 79303970
5-fluoro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid
CID 63292654
2-[[(1-ethylpyrrolidin-2-yl)methyl-methylamino]methyl]benzoic acid
CID 79319788
N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-methyl-1-(1-methylpiperidin-2-yl)methanamine;bis(2,2,2-trifluoroacetic acid)
CID 154889287

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]benzoic acid?
The IUPAC name of 4-fluoro-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]benzoic acid (CID 107908033) is 4-fluoro-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-fluoro-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-fluoro-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]benzoic acid is CN(Cc1cc(F)ccc1C(=O)O)CC1CCCN1C.
What is the InChIKey of 4-fluoro-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]benzoic acid?
The InChIKey is DZLNUVRMKVYXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN2O2/c1-17(10-13-4-3-7-18(13)2)9-11-8-12(16)5-6-14(11)15(19)20/h5-6,8,13H,3-4,7,9-10H2,1-2H3,(H,19,20).
What are the key properties of 4-fluoro-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]benzoic acid?
4-fluoro-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]benzoic acid has a molecular weight of 280.34 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]methyl]benzoic acid is sourced from PubChem (CID 107908033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).