[2-amino-1-(2H-1,3-benzodioxol-5-yl)ethyl]dimethylamine

• ChemBase ID: 17110
• Molecular Formular: C11H16N2O2
• Molecular Mass: 208.25694
• Monoisotopic Mass: 208.12117776
• SMILES: c1(C(N(C)C)CN)cc2c(cc1)OCO2
• Canonical SMILES: NCC(c1ccc2c(c1)OCO2)N(C)C
• InChI: InChI=1S/C11H16N2O2/c1-13(2)9(6-12)8-3-4-10-11(5-8)15-7-14-10/h3-5,9H,6-7,12H2,1-2H3
• InChIKey: SXDFXSFPGBVGEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-amino-1-(2H-1,3-benzodioxol-5-yl)ethyl]dimethylamine
• IUPAC Traditional name: [2-amino-1-(2H-1,3-benzodioxol-5-yl)ethyl]dimethylamine
• Synonyms: 1-Benzo[1,3]dioxol-5-yl-N*1*,N*1*-dimethyl-ethane-1,2-diamine

Database IDs

• MDL Number: MFCD07643215
• PubChem SID: 160980417
• PubChem CID: 22692372

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9782898
• LogD (pH = 7.4): -0.8844468
• Log P: 0.8006593
• Molar Refractivity: 57.9876 cm^3
• Polarizability: 23.204138 Å^3
• Polar Surface Area: 47.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false