(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)(methyl)amine

• ChemBase ID: 101189
• Molecular Formular: C11H15NO
• Molecular Mass: 177.2429
• Monoisotopic Mass: 177.11536411
• SMILES: c12c(OCCC2)ccc(c1)CNC
• Canonical SMILES: CNCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C11H15NO/c1-12-8-9-4-5-11-10(7-9)3-2-6-13-11/h4-5,7,12H,2-3,6,8H2,1H3
• InChIKey: OYZVOCNCDRSGDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-dihydro-2H-1-benzopyran-6-ylmethyl)(methyl)amine
• IUPAC Traditional name: (3,4-dihydro-2H-1-benzopyran-6-ylmethyl)(methyl)amine
• Synonyms: N-methyl-(chroman-6-ylmethyl)amine

Database IDs

• CAS Number: 950603-17-5
• MDL Number: MFCD12198110
• PubChem SID: 162087898
• PubChem CID: 43811035

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3299685
• LogD (pH = 7.4): -0.32720488
• Log P: 1.8583806
• Molar Refractivity: 53.6798 cm^3
• Polarizability: 20.940775 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%