N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)cyclopentanamine

• ChemBase ID: 269739
• Molecular Formular: C14H19NO2
• Molecular Mass: 233.30616
• Monoisotopic Mass: 233.14157885
• SMILES: c12c(OCCO1)ccc(c2)CNC1CCCC1
• Canonical SMILES: C1CCC(C1)NCc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C14H19NO2/c1-2-4-12(3-1)15-10-11-5-6-13-14(9-11)17-8-7-16-13/h5-6,9,12,15H,1-4,7-8,10H2
• InChIKey: LXWUEJKMTADWQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)cyclopentanamine
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)cyclopentanamine
• Synonyms: N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)cyclopentanamine

Database IDs

• MDL Number: MFCD01135592
• PubChem SID: 164325649
• PubChem CID: 17056612

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8059093
• LogD (pH = 7.4): 0.05904418
• Log P: 2.399429
• Molar Refractivity: 66.6766 cm^3
• Polarizability: 26.478558 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.906

Product Information

• Purity: 95%