N-methyl-9H-xanthen-9-amine

• ChemBase ID: 811844
• Molecular Formular: C14H13NO
• Molecular Mass: 211.25912
• Monoisotopic Mass: 211.09971404
• SMILES: N(C)C1c2c(Oc3ccccc13)cccc2
• Canonical SMILES: CNC1c2ccccc2Oc2c1cccc2
• InChI: InChI=1S/C14H13NO/c1-15-14-10-6-2-4-8-12(10)16-13-9-5-3-7-11(13)14/h2-9,14-15H,1H3
• InChIKey: QSNPASFCZRWXNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-9H-xanthen-9-amine
• IUPAC Traditional name: N-methyl-9H-xanthen-9-amine
• Synonyms: XANTHENE-9-METHYLAMINE

Database IDs

• CAS Number: 100866-28-2

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.20463097
• LogD (pH = 7.4): 1.9271064
• Log P: 2.8428762
• Molar Refractivity: 63.7716 cm^3
• Polarizability: 25.165462 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%