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4073-98-7 molecular structure
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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 and InChIs

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

Cite this record

CBID:76916 http://www.chembase.cn/molecule-76916.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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)
CAS Number
4073-98-7
EC Number
223-786-9
MDL Number
MFCD00058680
PubChem SID
162041815
24862000
PubChem CID
77690

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.416775  LogD (pH = 7.4) 4.460298 
Log P 4.4608736  Molar Refractivity 85.3608 cm3
Polarizability 31.075487 Å3 Polar Surface Area 52.04 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
120-124°C expand Show data source
121-123 °C(lit.) expand Show data source
Storage Warning
Harmful expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Toxic Toxic (T) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
UN3452 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
II expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
23/24/25-33-51/53 expand Show data source
Safety Statements
26-36 expand Show data source
28-36/37-45-61 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H301-H311-H331-H373-H411 expand Show data source
H302-H312-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P260-P301+P310-P361-P302+P352-P405-P501A expand Show data source
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
99% expand Show data source
Linear Formula
CH2[C6H2(CH3)2NH2]2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 360791 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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