3-amino-4-[(dimethylamino)methyl]benzoic acid

C10H14N2O2 — CID 23009719

IUPAC3-amino-4-[(dimethylamino)methyl]benzoic acid
SMILESCN(C)Cc1ccc(C(=O)O)cc1N
InChIInChI=1S/C10H14N2O2/c1-12(2)6-8-4-3-7(10(13)14)5-9(8)11/h3-5H,6,11H2,1-2H3,(H,13,14)
InChIKeyIJWUXMCAZMDVQA-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.03
Rot. Bonds3

About 3-amino-4-[(dimethylamino)methyl]benzoic acid

3-amino-4-[(dimethylamino)methyl]benzoic acid (PubChem CID 23009719) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is 3-amino-4-[(dimethylamino)methyl]benzoic acid.

Molecular Properties

Compound Name3-amino-4-[(dimethylamino)methyl]benzoic acid
PubChem CID23009719
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Name3-amino-4-[(dimethylamino)methyl]benzoic acid
SMILESCN(C)Cc1ccc(C(=O)O)cc1N
InChIInChI=1S/C10H14N2O2/c1-12(2)6-8-4-3-7(10(13)14)5-9(8)11/h3-5H,6,11H2,1-2H3,(H,13,14)
InChIKeyIJWUXMCAZMDVQA-UHFFFAOYSA-N
XLogP1.03
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-[(dipropylamino)methyl]benzoic acid
CID 82165849
3-amino-4-[(dimethylamino)methyl]-N-ethylbenzamide
CID 82165922
4-[(dimethylamino)methyl]-3-fluorobenzoic acid
CID 63068051
4-[(dimethylamino)methyl]-3-(trifluoromethyl)benzoic acid
CID 68848835
3-amino-4-(iodomethyl)benzoic acid
CID 91883414
3-amino-4-[[benzyl(ethyl)amino]methyl]benzoic acid
CID 82165856
3-[(dimethylamino)methyl]-4-methoxybenzoic acid;hydrochloride
CID 46736545
3-amino-4-[ethyl(methyl)amino]benzoic acid
CID 60990166
3-amino-4-(oxetan-3-ylmethyl)benzoic acid
CID 84675009
3-amino-4-[(3,5-dimethylpiperidin-1-yl)methyl]benzoic acid
CID 82165851
3-amino-4-(diethylaminomethyl)benzamide
CID 43375439
4-amino-3-(dimethylamino)benzoic acid
CID 82785522

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(dimethylamino)methyl]benzoic acid?
The IUPAC name of 3-amino-4-[(dimethylamino)methyl]benzoic acid (CID 23009719) is 3-amino-4-[(dimethylamino)methyl]benzoic acid.
What is the SMILES notation for 3-amino-4-[(dimethylamino)methyl]benzoic acid?
The canonical SMILES for 3-amino-4-[(dimethylamino)methyl]benzoic acid is CN(C)Cc1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-[(dimethylamino)methyl]benzoic acid?
The InChIKey is IJWUXMCAZMDVQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-12(2)6-8-4-3-7(10(13)14)5-9(8)11/h3-5H,6,11H2,1-2H3,(H,13,14).
What are the key properties of 3-amino-4-[(dimethylamino)methyl]benzoic acid?
3-amino-4-[(dimethylamino)methyl]benzoic acid has a molecular weight of 194.23 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(dimethylamino)methyl]benzoic acid is sourced from PubChem (CID 23009719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).