N,N-dimethyl-4-(6-phenylhexa-1,3,5-trien-1-yl)aniline

• ChemBase ID: 156096
• Molecular Formular: C20H21N
• Molecular Mass: 275.38744
• Monoisotopic Mass: 275.16739968
• SMILES: CN(C)c1ccc(cc1)/C=C/C=C/C=C/c1ccccc1
• Canonical SMILES: CN(c1ccc(cc1)/C=C/C=C/C=C/c1ccccc1)C
• InChI: InChI=1S/C20H21N/c1-21(2)20-16-14-19(15-17-20)13-7-4-3-6-10-18-11-8-5-9-12-18/h3-17H,1-2H3
• InChIKey: QNBRWGUCMQGGDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-4-(6-phenylhexa-1,3,5-trien-1-yl)aniline
• IUPAC Traditional name: N,N-dimethyl-4-(6-phenylhexa-1,3,5-trien-1-yl)aniline
• Synonyms: 4′-(Dimethylamino)diphenylhexatriene; DMA-DPH; 1-[4-(Dimethylamino)phenyl]-6-phenylhexatriene

Database IDs

• CAS Number: 79849-61-9
• MDL Number: MFCD00674511
• Beilstein Number: 2940918
• PubChem SID: 24864493; 162250234
• PubChem CID: 6015156

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.3933864
• LogD (pH = 7.4): 5.4744244
• Log P: 5.475562
• Molar Refractivity: 96.5786 cm^3
• Polarizability: 35.387875 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: acetonitrile: soluble; DMF: soluble; methanol: soluble
• Melting Point: 198-200 °C(lit.)
• Fluorescence: λex 332 nm; λem 515 nm in methanol

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥90% (TLC)
• Grade: for fluorescence
• Empirical Formula (Hill Notation): C20H21N