3-[(dimethylamino)methyl]benzoic acid

C10H13NO2 — CID 6484070

IUPAC3-[(dimethylamino)methyl]benzoic acid
SMILESCN(C)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C10H13NO2/c1-11(2)7-8-4-3-5-9(6-8)10(12)13/h3-6H,7H2,1-2H3,(H,12,13)
InChIKeyJOHOBHQNCZAHOU-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.45
Rot. Bonds3

About 3-[(dimethylamino)methyl]benzoic acid

3-[(dimethylamino)methyl]benzoic acid (PubChem CID 6484070) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]benzoic acid.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]benzoic acid
PubChem CID6484070
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name3-[(dimethylamino)methyl]benzoic acid
SMILESCN(C)Cc1cccc(C(=O)O)c1
InChIInChI=1S/C10H13NO2/c1-11(2)7-8-4-3-5-9(6-8)10(12)13/h3-6H,7H2,1-2H3,(H,12,13)
InChIKeyJOHOBHQNCZAHOU-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 3-[(dimethylamino)methyl]benzoic acid?
The IUPAC name of 3-[(dimethylamino)methyl]benzoic acid (CID 6484070) is 3-[(dimethylamino)methyl]benzoic acid.
What is the SMILES notation for 3-[(dimethylamino)methyl]benzoic acid?
The canonical SMILES for 3-[(dimethylamino)methyl]benzoic acid is CN(C)Cc1cccc(C(=O)O)c1.
What is the InChIKey of 3-[(dimethylamino)methyl]benzoic acid?
The InChIKey is JOHOBHQNCZAHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c1-11(2)7-8-4-3-5-9(6-8)10(12)13/h3-6H,7H2,1-2H3,(H,12,13).
What are the key properties of 3-[(dimethylamino)methyl]benzoic acid?
3-[(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 3-[(dimethylamino)methyl]benzoic acid is sourced from PubChem (CID 6484070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).