4-[(4-amino-3,5-dimethylphenyl)methyl]-2,6-dimethylaniline

• ChemBase ID: 76916
• Molecular Formular: C17H22N2
• Molecular Mass: 254.36998
• Monoisotopic Mass: 254.17829871
• SMILES: Nc1c(cc(cc1C)Cc1cc(c(c(c1)C)N)C)C
• Canonical SMILES: Cc1cc(Cc2cc(C)c(c(c2)C)N)cc(c1N)C
• InChI: InChI=1S/C17H22N2/c1-10-5-14(6-11(2)16(10)18)9-15-7-12(3)17(19)13(4)8-15/h5-8H,9,18-19H2,1-4H3
• InChIKey: OMHOXRVODFQGCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-amino-3,5-dimethylphenyl)methyl]-2,6-dimethylaniline
• IUPAC Traditional name: 4-[(4-amino-3,5-dimethylphenyl)methyl]-2,6-dimethylaniline
• Synonyms: 4,4′-Methylenebis(2,6-dimethylaniline); 4,4'-Methylenebis(2,6-dimethylaniline); 4,4'-Methylenebis(2,6-dimethylaniline); 4-(4-Amino-3,5-dimethylbenzyl)-2,6-dimethylaniline; 3,3',5,5'-Tetramethyl-4,4'-diaminodiphenylmethane; 4,4'-Methylenebis(2,6-xylidine); 4,4'-Methylenebis(2,6-dimethylaniline); 4,4′-亚甲基双(2,6-二甲基苯胺)

Database IDs

• CAS Number: 4073-98-7
• EC Number: 223-786-9
• MDL Number: MFCD00058680
• PubChem SID: 162041815; 24862000
• PubChem CID: 77690

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.416775
• LogD (pH = 7.4): 4.460298
• Log P: 4.4608736
• Molar Refractivity: 85.3608 cm^3
• Polarizability: 31.075487 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120-124°C; 121-123 °C(lit.)

Safety Information

• Storage Warning: Harmful
• European Hazard Symbols: Nature polluting (N); Toxic (T); Harmful (Xn)
• UN Number: UN3452
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: II
• Risk Statements: 20/21/22-36/37/38; 23/24/25-33-51/53
• Safety Statements: 26-36; 28-36/37-45-61
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07; GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H331-H373-H411; H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P260-P301+P310-P361-P302+P352-P405-P501A; P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%; 99%
• Linear Formula: CH2[C6H2(CH3)2NH2]2

DETAILS

Sigma Aldrich - 360791

Packaging
5 g in glass bottle