3-(2H-1,3-benzodioxol-5-yl)-6-methylheptan-1-amine hydrochloride

• ChemBase ID: 209446
• Molecular Formular: C15H24ClNO2
• Molecular Mass: 285.80956
• Monoisotopic Mass: 285.14955669
• SMILES: c12cc(ccc1OCO2)C(CCC(C)C)CCN.Cl
• Canonical SMILES: NCCC(c1ccc2c(c1)OCO2)CCC(C)C.Cl
• InChI: InChI=1S/C15H23NO2.ClH/c1-11(2)3-4-12(7-8-16)13-5-6-14-15(9-13)18-10-17-14;/h5-6,9,11-12H,3-4,7-8,10,16H2,1-2H3;1H
• InChIKey: ABJPIOBFYOJTDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-6-methylheptan-1-amine hydrochloride
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-6-methylheptan-1-amine hydrochloride

Database IDs

• PubChem SID: 164265356
• PubChem CID: 52994077

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.34348
• LogD (pH = 7.4): 0.8715332
• Log P: 3.363222
• Molar Refractivity: 72.5545 cm^3
• Polarizability: 28.976223 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds