(2H-1,3-benzodioxol-5-ylmethyl)(cyclohex-3-en-1-ylmethyl)amine

• ChemBase ID: 13428
• Molecular Formular: C15H19NO2
• Molecular Mass: 245.31686
• Monoisotopic Mass: 245.14157885
• SMILES: c1(cc2c(cc1)OCO2)CNCC1CCC=CC1
• Canonical SMILES: C1=CCC(CC1)CNCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H19NO2/c1-2-4-12(5-3-1)9-16-10-13-6-7-14-15(8-13)18-11-17-14/h1-2,6-8,12,16H,3-5,9-11H2
• InChIKey: NXTXEOBNACNUAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2H-1,3-benzodioxol-5-ylmethyl)(cyclohex-3-en-1-ylmethyl)amine
• IUPAC Traditional name: (2H-1,3-benzodioxol-5-ylmethyl)(cyclohex-3-en-1-ylmethyl)amine
• Synonyms: Benzo[1,3]dioxol-5-ylmethyl-cyclohex-3-enyl-methyl-amine

Database IDs

• MDL Number: MFCD03724767
• PubChem SID: 160976735
• PubChem CID: 3152563

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.30426955
• LogD (pH = 7.4): 0.49590588
• Log P: 2.9071896
• Molar Refractivity: 71.9345 cm^3
• Polarizability: 28.080256 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false