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

• ChemBase ID: 30443
• Molecular Formular: C14H14N2O2
• Molecular Mass: 242.27316
• Monoisotopic Mass: 242.1055277
• SMILES: c12cc(NCc3ccncc3)ccc1OCCO2
• Canonical SMILES: n1ccc(cc1)CNc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C14H14N2O2/c1-2-13-14(18-8-7-17-13)9-12(1)16-10-11-3-5-15-6-4-11/h1-6,9,16H,7-8,10H2
• InChIKey: ZEHRBOVXNPCYAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
• IUPAC Traditional name: N-(pyridin-4-ylmethyl)-2,3-dihydro-1,4-benzodioxin-6-amine
• Synonyms: (2,3-Dihydro-benzo[1,4]dioxin-6-yl)-pyridin-4-ylmethyl-amine

Database IDs

• MDL Number: MFCD04526301
• PubChem SID: 160993750
• PubChem CID: 961305

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3148185
• LogD (pH = 7.4): 1.4637566
• Log P: 1.4659572
• Molar Refractivity: 69.6649 cm^3
• Polarizability: 26.306662 Å^3
• Polar Surface Area: 43.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false