(3,4-dihydro-2H-1-benzopyran-8-ylmethyl)(methyl)amine

• ChemBase ID: 101544
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: c12c(CNC)cccc2CCCO1
• Canonical SMILES: CNCc1cccc2c1OCCC2
• InChI: InChI=1S/C11H15NO/c1-12-8-10-5-2-4-9-6-3-7-13-11(9)10/h2,4-5,12H,3,6-8H2,1H3
• InChIKey: VVCGFZWBAXPSIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-dihydro-2H-1-benzopyran-8-ylmethyl)(methyl)amine
• IUPAC Traditional name: (3,4-dihydro-2H-1-benzopyran-8-ylmethyl)(methyl)amine
• Synonyms: N-methyl-(chroman-8-ylmethyl)amine

Database IDs

• CAS Number: 1048970-16-6
• MDL Number: MFCD12198126
• PubChem SID: 162087588
• PubChem CID: 43811059

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2199466
• LogD (pH = 7.4): 0.18019854
• Log P: 1.8583806
• Molar Refractivity: 53.6798 cm^3
• Polarizability: 20.941017 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%