1,1-dimethyl-3,4-dihydro-1H-2-benzopyran-4-amine

• ChemBase ID: 814450
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: C1C(c2ccccc2C(O1)(C)C)N
• Canonical SMILES: NC1COC(c2c1cccc2)(C)C
• InChI: InChI=1S/C11H15NO/c1-11(2)9-6-4-3-5-8(9)10(12)7-13-11/h3-6,10H,7,12H2,1-2H3
• InChIKey: ONDRRFUJJSZGDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dimethyl-3,4-dihydro-1H-2-benzopyran-4-amine
• IUPAC Traditional name: 1,1-dimethyl-3,4-dihydro-2-benzopyran-4-amine
• Synonyms: 1,1-dimethylisochroman-4-amine

Database IDs

• CAS Number: 1196147-35-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3265772
• LogD (pH = 7.4): 0.03126241
• Log P: 1.5601848
• Molar Refractivity: 52.8567 cm^3
• Polarizability: 21.029514 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%