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

C13H18N2O2 — CID 55049267

IUPAC4-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzoic acid
SMILESCN1CCC(NCc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C13H18N2O2/c1-15-7-6-12(9-15)14-8-10-2-4-11(5-3-10)13(16)17/h2-5,12,14H,6-9H2,1H3,(H,16,17)
InChIKeyVKIJPAKFUJQHLI-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.18
Rot. Bonds4

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

4-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzoic acid (PubChem CID 55049267) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 4-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzoic acid
PubChem CID55049267
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name4-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzoic acid
SMILESCN1CCC(NCc2ccc(C(=O)O)cc2)C1
InChIInChI=1S/C13H18N2O2/c1-15-7-6-12(9-15)14-8-10-2-4-11(5-3-10)13(16)17/h2-5,12,14H,6-9H2,1H3,(H,16,17)
InChIKeyVKIJPAKFUJQHLI-UHFFFAOYSA-N
XLogP1.18
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-4-[[(1-methylpyrrolidin-3-yl)amino]methyl]furan-2-carboxylic acid
CID 103245559
4-[[(4-cyclopropylcyclohexyl)amino]methyl]benzoic acid
CID 22501789
4-[[(4-propylcyclohexyl)amino]methyl]benzoic acid
CID 62215760
4-[2-[(1-methylpyrrolidin-3-yl)carbamoylamino]ethyl]benzoic acid
CID 61465139
4-[[[1-(4-bromophenyl)pyrrolidin-3-yl]amino]methyl]benzoic acid
CID 122031026
4-[[(1,1-dioxothian-4-yl)amino]methyl]benzoic acid
CID 62217623
N-[(4-ethoxyphenyl)methyl]-1-methylpyrrolidin-3-amine
CID 54950112
1-methyl-N-[(4-piperidin-1-ylphenyl)methyl]pyrrolidin-3-amine
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4-[(cyclooctylamino)methyl]benzoic acid;hydrochloride
CID 17158513
4-[[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]methyl]benzoic acid
CID 65347580
4-[[[1-(4-tert-butylphenyl)piperidin-4-yl]amino]methyl]benzoic acid
CID 122030606
4-[(oxan-4-ylamino)methyl]benzoic acid
CID 55049124

Frequently Asked Questions

What is the IUPAC name of 4-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzoic acid (CID 55049267) is 4-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzoic acid is CN1CCC(NCc2ccc(C(=O)O)cc2)C1.
What is the InChIKey of 4-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzoic acid?
The InChIKey is VKIJPAKFUJQHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-15-7-6-12(9-15)14-8-10-2-4-11(5-3-10)13(16)17/h2-5,12,14H,6-9H2,1H3,(H,16,17).
What are the key properties of 4-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzoic acid?
4-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzoic acid has a molecular weight of 234.30 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-methylpyrrolidin-3-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 55049267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).