1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentan-1-amine hydrochloride

• ChemBase ID: 252039
• Molecular Formular: C13H18ClNO2
• Molecular Mass: 255.74052
• Monoisotopic Mass: 255.1026065
• SMILES: c12cc(C3(N)CCCC3)ccc1OCCO2.Cl
• Canonical SMILES: NC1(CCCC1)c1ccc2c(c1)OCCO2.Cl
• InChI: InChI=1S/C13H17NO2.ClH/c14-13(5-1-2-6-13)10-3-4-11-12(9-10)16-8-7-15-11;/h3-4,9H,1-2,5-8,14H2;1H
• InChIKey: IBFUSMOQFFEJJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentan-1-amine hydrochloride
• IUPAC Traditional name: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentan-1-amine hydrochloride
• Synonyms: 1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentanamine hydrochloride

Database IDs

• MDL Number: MFCD07847867
• PubChem SID: 164307949
• PubChem CID: 16286987

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1268255
• LogD (pH = 7.4): -0.550163
• Log P: 1.8906174
• Molar Refractivity: 61.7916 cm^3
• Polarizability: 24.634754 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.48

Product Information

• Purity: 95%
• Salt Data: HCl