4-{[4-(dimethylamino)-3,5-bis(propan-2-yl)phenyl]methyl}-N,N-dimethyl-2,6-bis(propan-2-yl)aniline

• ChemBase ID: 137189
• Molecular Formular: C29H46N2
• Molecular Mass: 422.68894
• Monoisotopic Mass: 422.36609948
• SMILES: CC(C)c1cc(cc(c1N(C)C)C(C)C)Cc1cc(c(c(c1)C(C)C)N(C)C)C(C)C
• Canonical SMILES: CC(c1cc(Cc2cc(C(C)C)c(c(c2)C(C)C)N(C)C)cc(c1N(C)C)C(C)C)C
• InChI: InChI=1S/C29H46N2/c1-18(2)24-14-22(15-25(19(3)4)28(24)30(9)10)13-23-16-26(20(5)6)29(31(11)12)27(17-23)21(7)8/h14-21H,13H2,1-12H3
• InChIKey: ZLLKEHZDBYULNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[4-(dimethylamino)-3,5-bis(propan-2-yl)phenyl]methyl}-N,N-dimethyl-2,6-bis(propan-2-yl)aniline
• IUPAC Traditional name: 4-{[4-(dimethylamino)-3,5-diisopropylphenyl]methyl}-2,6-diisopropyl-N,N-dimethylaniline
• Synonyms: 4,4′-Methylenebis(2,6-diisopropyl-N,N-dimethylaniline); 4,4′-亚甲基二(2,6-二异丙基-N,N-二甲基苯胺)

Database IDs

• CAS Number: 169501-63-7
• MDL Number: MFCD00192293
• PubChem SID: 162231454; 24865199
• PubChem CID: 4576512

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.921723
• LogD (pH = 7.4): 9.25593
• Log P: 9.261164
• Molar Refractivity: 141.4156 cm^3
• Polarizability: 53.228554 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 118-122 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 97%
• Linear Formula: CH2[C6H2[CH(CH3)2]2N(CH3)2]2