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169501-63-7 molecular structure
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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 and InChIs

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

Cite this record

CBID:137189 http://www.chembase.cn/molecule-137189.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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)
CAS Number
169501-63-7
MDL Number
MFCD00192293
PubChem SID
24865199
162231454
PubChem CID
4576512

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
403539 external link Add to cart Please log in.
Data Source Data ID
PubChem 4576512 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 8.921723  LogD (pH = 7.4) 9.25593 
Log P 9.261164  Molar Refractivity 141.4156 cm3
Polarizability 53.228554 Å3 Polar Surface Area 6.48 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
118-122 °C(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Linear Formula
CH2[C6H2[CH(CH3)2]2N(CH3)2]2 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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