3-Aminomethylbenzoic acid

C₈H₉NO₂CAS 2393-20-6151.16 g/mol

Open in Covalent MOL file

Carboxylic acid Primary amine

Properties

Molecular formula: C₈H₉NO₂
Molar mass: 151.16 g/mol
Exact mass: 151.0633 Da
logP: 0.84Crippen estimate
Polar surface area: 63.3 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

2393-20-6

SMILES

C1=CC(=CC(=C1)C(=O)O)CN

InChIKey

GSWYUZQBLVUEPH-UHFFFAOYSA-N

InChI

InChI=1S/C8H9NO2/c9-5-6-2-1-3-7(4-6)8(10)11/h1-4H,5,9H2,(H,10,11)

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Names and synonyms

1 names

3-(Aminomethyl)benzoic acid

Work with 3-Aminomethylbenzoic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

3-(Aminomethyl)benzoic acid hydrochloride876-03-9Salt

Similar compounds

3-(Hydroxymethyl)-benzoic acid28286-79-567 % similar 3-(Chloromethyl)benzoic acid31719-77-465 % similar 3-(Bromomethyl)benzoic acid6515-58-865 % similar 4-(Aminomethyl)benzoic acid56-91-763 % similar Isophthalic acid121-91-562 % similar 3-Aminobenzoic acid99-05-856 % similar 3-Fluorobenzoic acid455-38-953 % similar 3-Chlorobenzoic acid535-80-853 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

1-Ethyl-4-nitrobenzene100-12-9 N-Phenylglycine103-01-5 Acetaminophen103-90-2 4-(Methylamino)benzoic acid10541-83-0 N-Methylanthranilic acid119-68-6 4-Aminophenylacetic acid1197-55-3 2,6-Dimethyl-4-nitrosophenol13331-93-6 Methyl anthranilate134-20-3

Elsewhere

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