4-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid

C15H22N2O2 — CID 63274047

IUPAC4-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid
SMILESCN1CCC(CN(C)Cc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C15H22N2O2/c1-16-8-7-13(10-16)11-17(2)9-12-3-5-14(6-4-12)15(18)19/h3-6,13H,7-11H2,1-2H3,(H,18,19)
InChIKeyXAXZSKUQJWNLMY-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.77
Rot. Bonds5

About 4-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid

4-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid (PubChem CID 63274047) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 4-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid
PubChem CID63274047
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name4-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid
SMILESCN1CCC(CN(C)Cc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C15H22N2O2/c1-16-8-7-13(10-16)11-17(2)9-12-3-5-14(6-4-12)15(18)19/h3-6,13H,7-11H2,1-2H3,(H,18,19)
InChIKeyXAXZSKUQJWNLMY-UHFFFAOYSA-N
XLogP1.77
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

1-[4-hydroxy-3-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]phenyl]ethanone
CID 63274058
N-ethyl-2-[4-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]phenyl]ethanamine
CID 105347684
5-fluoro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid
CID 63292654
N-[[4-(aminomethyl)phenyl]methyl]-N-methyl-1-(1-methylpiperidin-3-yl)methanamine
CID 115213242
4-(chloromethyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
CID 63275957
5-[[methyl-[(1-methylpiperidin-4-yl)methyl]amino]methyl]furan-2-carboxylic acid
CID 55174998
1-[3-[[[4-(hydroxymethyl)phenyl]methyl-methylamino]methyl]pyrrolidin-1-yl]ethanone
CID 110009631
1-(4-chlorophenyl)-2-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]ethanone
CID 55170472
1-(4-fluorophenyl)-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]butan-1-one
CID 63273502
N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
CID 63373062
2-[methyl-[[(3S)-1-methylpyrrolidin-3-yl]methyl]amino]acetic acid
CID 96639224
2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]phenol
CID 82980533

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid (CID 63274047) is 4-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid is CN1CCC(CN(C)Cc2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid?
The InChIKey is XAXZSKUQJWNLMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-16-8-7-13(10-16)11-17(2)9-12-3-5-14(6-4-12)15(18)19/h3-6,13H,7-11H2,1-2H3,(H,18,19).
What are the key properties of 4-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid?
4-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid has a molecular weight of 262.35 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzoic acid is sourced from PubChem (CID 63274047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).