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436088-37-8 molecular structure
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4-N-[(2-methoxyphenyl)methyl]-1-N,1-N-dimethylbenzene-1,4-diamine

ChemBase ID: 11282
Molecular Formular: C16H20N2O
Molecular Mass: 256.3428
Monoisotopic Mass: 256.15756327
SMILES and InChIs

SMILES:
c1(CNc2ccc(N(C)C)cc2)c(OC)cccc1
Canonical SMILES:
COc1ccccc1CNc1ccc(cc1)N(C)C
InChI:
InChI=1S/C16H20N2O/c1-18(2)15-10-8-14(9-11-15)17-12-13-6-4-5-7-16(13)19-3/h4-11,17H,12H2,1-3H3
InChIKey:
DHYWKZOQZWMXSP-UHFFFAOYSA-N

Cite this record

CBID:11282 http://www.chembase.cn/molecule-11282.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-N-[(2-methoxyphenyl)methyl]-1-N,1-N-dimethylbenzene-1,4-diamine
IUPAC Traditional name
4-N-[(2-methoxyphenyl)methyl]-1-N,1-N-dimethylbenzene-1,4-diamine
Synonyms
N-(2-Methoxy-benzyl)-N',N'-dimethyl-benzene-1,4-diamine
CAS Number
436088-37-8
MDL Number
MFCD03044444
PubChem SID
160974589
PubChem CID
828380

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 828380 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9514148  LogD (pH = 7.4) 3.0506208 
Log P 3.1208696  Molar Refractivity 81.7562 cm3
Polarizability 30.264145 Å3 Polar Surface Area 24.5 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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