[1-(2H-1,3-benzodioxol-5-yl)butan-2-yl](methyl)amine hydrochloride

• ChemBase ID: 131208
• Molecular Formular: C12H18ClNO2
• Molecular Mass: 243.72982
• Monoisotopic Mass: 243.1026065
• SMILES: CCC(Cc1ccc2c(c1)OCO2)NC.Cl
• Canonical SMILES: CCC(Cc1ccc2c(c1)OCO2)NC.Cl
• InChI: InChI=1S/C12H17NO2.ClH/c1-3-10(13-2)6-9-4-5-11-12(7-9)15-8-14-11;/h4-5,7,10,13H,3,6,8H2,1-2H3;1H
• InChIKey: LFXXIXAVEJVYGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2H-1,3-benzodioxol-5-yl)butan-2-yl](methyl)amine hydrochloride
• IUPAC Traditional name: methylbenzodioxolylbutanamine hydrochloride
• Synonyms: (±)-N-Methyl-1,3-benzodioxole-5-butanamine hydrochloride; MBDB hydrochloride; (±)-N-Methyl-1-(3,4-methylenedioxyphenyl)-2-butanamine hydrochloride; α-Ethyl-N-methyl-1,3-benzodioxole-5-ethanamine Hydrochloride; MDBD Hydrochloride; N-Methyl-1-(1,3-benzodioxol-5-yl)-2-aminobutane Hydrochloride; N-Methyl-1-(1,3-benzodioxol-5-yl)-2-butylamine Hydrochloride; N-Methyl-1-(3,4-methylenedioxyphenyl)-2-butanamine Hydrochloride; N-Methyl-1-(1,3-benzodioxol-5-yl)-2-butanamine Hydrochloride

Database IDs

• CAS Number: 128767-12-4
• MDL Number: MFCD00274059
• PubChem SID: 162225486
• PubChem CID: 14545215

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.84691054
• LogD (pH = 7.4): -0.33816764
• Log P: 2.3825867
• Molar Refractivity: 58.7707 cm^3
• Polarizability: 23.445614 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble
• Apperance: white solid

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 20/21/22
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2811 6.1/PG 2
• Drug Control: USDEA Schedule I; Home Office Schedule 1; stupéfiant; kontrollierte Droge in Deutschland; regulated under CDSA - not available from Sigma-Aldrich Canada

DETAILS

Sigma Aldrich - M200

Biochem/physiol Actions
Non-hallucinogenic; CNS stimulant. Analog of MDMA

Toronto Research Chemicals - M265085

MBDB ia an analog of MDMA (M303985). MBDB is the N-methylated derivative of BDB (B198900), a hallucinogenic Phenylethylamine derivative. BDB is more potent than MBDB. MBDB is a CNS stimulant.

REFERENCES

• Johnson., M.P., et al.: Eur. J. Pharmacol., 200, 9 (1991)
• Li, Q., et al.: J. Pharmacol. Exp. Ther., 279, 1261 (1991)