4-N,4-N-dimethyl-3,4-dihydro-2H-1-benzopyran-4,8-diamine

• ChemBase ID: 241237
• Molecular Formular: C11H16N2O
• Molecular Mass: 192.25754
• Monoisotopic Mass: 192.12626314
• SMILES: c12c(OCCC1N(C)C)c(N)ccc2
• Canonical SMILES: CN(C1CCOc2c1cccc2N)C
• InChI: InChI=1S/C11H16N2O/c1-13(2)10-6-7-14-11-8(10)4-3-5-9(11)12/h3-5,10H,6-7,12H2,1-2H3
• InChIKey: PZVJEUWCUYNUOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-N,4-N-dimethyl-3,4-dihydro-2H-1-benzopyran-4,8-diamine
• IUPAC Traditional name: 4-N,4-N-dimethyl-3,4-dihydro-2H-1-benzopyran-4,8-diamine
• Synonyms: 4-N,4-N-dimethyl-3,4-dihydro-2H-1-benzopyran-4,8-diamine

Database IDs

• MDL Number: MFCD22578468
• PubChem SID: 164297147
• PubChem CID: 71756739

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1037247
• LogD (pH = 7.4): -0.3722216
• Log P: 0.8762472
• Molar Refractivity: 58.3309 cm^3
• Polarizability: 22.149834 Å^3
• Polar Surface Area: 38.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.783

Product Information

• Purity: 95%