3-(Aminomethyl)-5-methylhexanoic acid

C8H17NO2CAS 128013-69-4159.23 g/mol

Open in Covalent MOL file
OOHH2N
Carboxylic acidPrimary amine

Properties

Molecular formula
C8H17NO2
Molar mass
159.23 g/mol
Exact mass
159.1259 Da
logP
1.08Crippen estimate
Polar surface area
63.3 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
5

Hazards

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

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Identifiers

CAS number
128013-69-4
SMILES
CC(C)CC(CC(=O)O)CN
InChIKey
AYXYPKUFHZROOJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H17NO2/c1-6(2)3-7(5-9)4-8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)

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Work with 3-(Aminomethyl)-5-methylhexanoic 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.

Pregabalin148553-50-8Defined stereoisomer 3-(Aminomethyl)-5-methylhexanoic acid130912-52-6

Similar compounds

3-Isobutylglutaric acid75143-89-475 % similar 3-(Carbamoylmethyl)-5-methylhexanoic acid181289-15-660 % similar (R)-3-(Carbamoylmethyl)-5-methylhexanoic acid181289-33-860 % similar 3-Methylbutanoic acid503-74-255 % similar L-Beta-homoleucine hydrochloride96386-92-453 % similar (3R,4R)-3-(Aminomethyl)-4,5-dimethylhexanoic acid313651-25-149 % similar 4-Amino-3-hydroxybutanoic acid352-21-648 % similar (S)-(+)-4-Amino-3-hydroxybutanoic acid7013-05-048 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

8-Aminooctanoic acid1002-57-9 2,2,4-Trimethyl-4-nitropentane5342-78-9 (±)-2-Aminooctanoic acid644-90-6 Octanohydroxamic acid7377-03-9

Elsewhere

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