4-[(4-amino-3,5-diethylphenyl)methyl]-2,6-diethylaniline

• ChemBase ID: 148317
• Molecular Formular: C21H30N2
• Molecular Mass: 310.4763
• Monoisotopic Mass: 310.24089897
• SMILES: CCc1cc(cc(c1N)CC)Cc1cc(c(c(c1)CC)N)CC
• Canonical SMILES: CCc1cc(Cc2cc(CC)c(c(c2)CC)N)cc(c1N)CC
• InChI: InChI=1S/C21H30N2/c1-5-16-10-14(11-17(6-2)20(16)22)9-15-12-18(7-3)21(23)19(8-4)13-15/h10-13H,5-9,22-23H2,1-4H3
• InChIKey: NWIVYGKSHSJHEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-amino-3,5-diethylphenyl)methyl]-2,6-diethylaniline
• IUPAC Traditional name: 4-[(4-amino-3,5-diethylphenyl)methyl]-2,6-diethylaniline
• Synonyms: 4,4′-Methylenebis(2,6-diethylaniline); 4,4'-Methylenebis(2,6-diethylaniline); 4,4′-亚甲基双(2,6-二乙基苯胺)

Database IDs

• CAS Number: 13680-35-8
• EC Number: 237-185-4
• MDL Number: MFCD00071552
• PubChem SID: 24861999; 162242493
• PubChem CID: 83656

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 6.21239
• LogD (pH = 7.4): 6.2388043
• Log P: 6.239148
• Molar Refractivity: 103.7648 cm^3
• Polarizability: 38.459408 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 88-90 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 99%
• Linear Formula: CH2[C6H2(C2H5)2NH2]2

DETAILS

Sigma Aldrich - 360783

Packaging
100 g in poly bottle