4-(1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-yl)-N,N-dimethylaniline

• ChemBase ID: 136642
• Molecular Formular: C17H21N3
• Molecular Mass: 267.36874
• Monoisotopic Mass: 267.17354769
• SMILES: CN1c2ccccc2N(C1c1ccc(cc1)N(C)C)C
• Canonical SMILES: CN(c1ccc(cc1)C1N(C)c2c(N1C)cccc2)C
• InChI: InChI=1S/C17H21N3/c1-18(2)14-11-9-13(10-12-14)17-19(3)15-7-5-6-8-16(15)20(17)4/h5-12,17H,1-4H3
• InChIKey: AKIIMLCQTGCWQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-yl)-N,N-dimethylaniline
• IUPAC Traditional name: 4-(1,3-dimethyl-2H-1,3-benzodiazol-2-yl)-N,N-dimethylaniline
• Synonyms: DMBI; 1,3-Dimethyl-2-phenyl-2,3-dihydro-1H-benzoimidazole

Database IDs

• CAS Number: 302818-73-1
• PubChem SID: 162230912
• PubChem CID: 759333

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1028924
• LogD (pH = 7.4): 4.175199
• Log P: 4.1762037
• Molar Refractivity: 86.725 cm^3
• Polarizability: 31.846256 Å^3
• Polar Surface Area: 9.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106-111 °C
• Semiconductor Properties: N-type (mobility>10-2 cm2/V·s) (from a 2 wt% N-DMBI doped PCBM transistor)

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C17H21N3

DETAILS

Sigma Aldrich - 741418

General description
This material is shown to behave as a n-type dopant for n-channel Organic Thin Film Transistors (OTFTs).1