4-[(dimethylamino)methyl]benzoic acid

C10H13NO2 — CID 826319

IUPAC4-[(dimethylamino)methyl]benzoic acid
SMILESCN(C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C10H13NO2/c1-11(2)7-8-3-5-9(6-4-8)10(12)13/h3-6H,7H2,1-2H3,(H,12,13)
InChIKeyABFSTRGQQNSRNH-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.45
Rot. Bonds3

About 4-[(dimethylamino)methyl]benzoic acid

4-[(dimethylamino)methyl]benzoic acid (PubChem CID 826319) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(dimethylamino)methyl]benzoic acid
PubChem CID826319
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name4-[(dimethylamino)methyl]benzoic acid
SMILESCN(C)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C10H13NO2/c1-11(2)7-8-3-5-9(6-4-8)10(12)13/h3-6H,7H2,1-2H3,(H,12,13)
InChIKeyABFSTRGQQNSRNH-UHFFFAOYSA-N
XLogP1.45
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(dimethylamino)methyl]benzoic acid?
The IUPAC name of 4-[(dimethylamino)methyl]benzoic acid (CID 826319) is 4-[(dimethylamino)methyl]benzoic acid.
What is the SMILES notation for 4-[(dimethylamino)methyl]benzoic acid?
The canonical SMILES for 4-[(dimethylamino)methyl]benzoic acid is CN(C)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(dimethylamino)methyl]benzoic acid?
The InChIKey is ABFSTRGQQNSRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-11(2)7-8-3-5-9(6-4-8)10(12)13/h3-6H,7H2,1-2H3,(H,12,13).
What are the key properties of 4-[(dimethylamino)methyl]benzoic acid?
4-[(dimethylamino)methyl]benzoic acid has a molecular weight of 179.22 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(dimethylamino)methyl]benzoic acid is sourced from PubChem (CID 826319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).