butyl[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]amine hydrochloride

• ChemBase ID: 183280
• Molecular Formular: C14H22ClNO2
• Molecular Mass: 271.78298
• Monoisotopic Mass: 271.13390663
• SMILES: O1C(COc2c1cccc2)C(NCCCC)C.Cl
• Canonical SMILES: CCCCNC(C1COc2c(O1)cccc2)C.Cl
• InChI: InChI=1S/C14H21NO2.ClH/c1-3-4-9-15-11(2)14-10-16-12-7-5-6-8-13(12)17-14;/h5-8,11,14-15H,3-4,9-10H2,1-2H3;1H
• InChIKey: FOFAFADMSBORSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]amine hydrochloride
• IUPAC Traditional name: butyl[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]amine hydrochloride

Database IDs

• PubChem SID: 164239190
• PubChem CID: 45927041

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2607412
• LogD (pH = 7.4): 0.77698946
• Log P: 2.922216
• Molar Refractivity: 67.7024 cm^3
• Polarizability: 27.21537 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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