8-tert-butyl-3,4-dihydro-2H-1-benzopyran-4-amine

• ChemBase ID: 287887
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: NC1CCOc2c1cccc2C(C)(C)C
• Canonical SMILES: NC1CCOc2c1cccc2C(C)(C)C
• InChI: InChI=1S/C13H19NO/c1-13(2,3)10-6-4-5-9-11(14)7-8-15-12(9)10/h4-6,11H,7-8,14H2,1-3H3
• InChIKey: FNOIBLQXMSCOST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-tert-butyl-3,4-dihydro-2H-1-benzopyran-4-amine
• IUPAC Traditional name: 8-tert-butyl-3,4-dihydro-2H-1-benzopyran-4-amine
• Synonyms: 8-(tert-Butyl)chroman-4-amine

Database IDs

• CAS Number: 890839-83-5
• MDL Number: MFCD11207618
• PubChem SID: 180673418
• PubChem CID: 43155072

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5131852
• LogD (pH = 7.4): 0.6562195
• Log P: 2.434601
• Molar Refractivity: 62.2271 cm^3
• Polarizability: 24.630821 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%