3-methyl-2-[(1-methylpyrrolidin-2-yl)methylamino]benzoic acid

C14H20N2O2 — CID 106022154

IUPAC3-methyl-2-[(1-methylpyrrolidin-2-yl)methylamino]benzoic acid
SMILESCc1cccc(C(=O)O)c1NCC1CCCN1C
InChIInChI=1S/C14H20N2O2/c1-10-5-3-7-12(14(17)18)13(10)15-9-11-6-4-8-16(11)2/h3,5,7,11,15H,4,6,8-9H2,1-2H3,(H,17,18)
InChIKeyXZGOKLUQBICUOM-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.20
Rot. Bonds4

About 3-methyl-2-[(1-methylpyrrolidin-2-yl)methylamino]benzoic acid

3-methyl-2-[(1-methylpyrrolidin-2-yl)methylamino]benzoic acid (PubChem CID 106022154) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 3-methyl-2-[(1-methylpyrrolidin-2-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name3-methyl-2-[(1-methylpyrrolidin-2-yl)methylamino]benzoic acid
PubChem CID106022154
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name3-methyl-2-[(1-methylpyrrolidin-2-yl)methylamino]benzoic acid
SMILESCc1cccc(C(=O)O)c1NCC1CCCN1C
InChIInChI=1S/C14H20N2O2/c1-10-5-3-7-12(14(17)18)13(10)15-9-11-6-4-8-16(11)2/h3,5,7,11,15H,4,6,8-9H2,1-2H3,(H,17,18)
InChIKeyXZGOKLUQBICUOM-UHFFFAOYSA-N
XLogP2.20
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-2-[(1-methylpiperidin-2-yl)methylamino]benzoic acid
CID 112578645
(1-methylpyrrolidin-2-yl)methyl N-(2,6-dimethylphenyl)carbamate
CID 28801
2-fluoro-3-methyl-N-[(1-methylpiperidin-2-yl)methyl]benzamide
CID 81480197
ethyl 3-amino-2-[(1-methylpiperidin-2-yl)methylamino]benzoate
CID 115934678
2-[(3-hydroxycyclopentyl)methylamino]-3-methylbenzoic acid
CID 106137569
3-methyl-2-[2-(1-methylpiperidin-4-yl)ethylamino]benzoic acid
CID 107112453
N-(2,6-dimethylphenyl)-2-(1-methylpiperidin-2-yl)acetamide
CID 110857550
3-[(1-methylpyrrolidin-2-yl)methylamino]pyridine-2-carboxylic acid
CID 106022139
2-amino-3-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]benzamide
CID 114137909
2-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]benzamide
CID 70845742
4-methyl-2-[(1-methylpyrrolidin-2-yl)methylamino]pyridine-3-carboxylic acid
CID 106022164
2,6-difluoro-N-[(1-methylpiperidin-2-yl)methyl]aniline
CID 62655066

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(1-methylpyrrolidin-2-yl)methylamino]benzoic acid?
The IUPAC name of 3-methyl-2-[(1-methylpyrrolidin-2-yl)methylamino]benzoic acid (CID 106022154) is 3-methyl-2-[(1-methylpyrrolidin-2-yl)methylamino]benzoic acid.
What is the SMILES notation for 3-methyl-2-[(1-methylpyrrolidin-2-yl)methylamino]benzoic acid?
The canonical SMILES for 3-methyl-2-[(1-methylpyrrolidin-2-yl)methylamino]benzoic acid is Cc1cccc(C(=O)O)c1NCC1CCCN1C.
What is the InChIKey of 3-methyl-2-[(1-methylpyrrolidin-2-yl)methylamino]benzoic acid?
The InChIKey is XZGOKLUQBICUOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-10-5-3-7-12(14(17)18)13(10)15-9-11-6-4-8-16(11)2/h3,5,7,11,15H,4,6,8-9H2,1-2H3,(H,17,18).
What are the key properties of 3-methyl-2-[(1-methylpyrrolidin-2-yl)methylamino]benzoic acid?
3-methyl-2-[(1-methylpyrrolidin-2-yl)methylamino]benzoic acid has a molecular weight of 248.33 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(1-methylpyrrolidin-2-yl)methylamino]benzoic acid is sourced from PubChem (CID 106022154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).