[1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methanamine

• ChemBase ID: 251955
• Molecular Formular: C14H19NO2
• Molecular Mass: 233.30616
• Monoisotopic Mass: 233.14157885
• SMILES: c12cc(C3(CN)CCCC3)ccc1OCCO2
• Canonical SMILES: NCC1(CCCC1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C14H19NO2/c15-10-14(5-1-2-6-14)11-3-4-12-13(9-11)17-8-7-16-12/h3-4,9H,1-2,5-8,10,15H2
• InChIKey: ORJRBNBSWBOVBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methanamine
• IUPAC Traditional name: [1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methanamine
• Synonyms: [1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentyl]methylamine

Database IDs

• MDL Number: MFCD00439347
• PubChem SID: 164307865
• PubChem CID: 660095

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.91725117
• LogD (pH = 7.4): 0.033389512
• Log P: 2.0691931
• Molar Refractivity: 66.5133 cm^3
• Polarizability: 26.401419 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.909

Product Information

• Purity: 95%