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13159-99-4 molecular structure
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4-{[(4-methoxyphenyl)amino]methyl}-N,N-dimethylaniline

ChemBase ID: 243360
Molecular Formular: C16H20N2O
Molecular Mass: 256.3428
Monoisotopic Mass: 256.15756327
SMILES and InChIs

SMILES:
c1(N(C)C)ccc(CNc2ccc(cc2)OC)cc1
Canonical SMILES:
COc1ccc(cc1)NCc1ccc(cc1)N(C)C
InChI:
InChI=1S/C16H20N2O/c1-18(2)15-8-4-13(5-9-15)12-17-14-6-10-16(19-3)11-7-14/h4-11,17H,12H2,1-3H3
InChIKey:
RDKKBVHEHXPZQH-UHFFFAOYSA-N

Cite this record

CBID:243360 http://www.chembase.cn/molecule-243360.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{[(4-methoxyphenyl)amino]methyl}-N,N-dimethylaniline
IUPAC Traditional name
4-{[(4-methoxyphenyl)amino]methyl}-N,N-dimethylaniline
Synonyms
N-[4-(dimethylamino)benzyl]-N-(4-methoxyphenyl)amine
CAS Number
13159-99-4
MDL Number
MFCD00086826
PubChem SID
164299270
PubChem CID
855075

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-11804 external link Add to cart Please log in.
Data Source Data ID
PubChem 855075 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9300869  LogD (pH = 7.4) 3.1180732 
Log P 3.1208696  Molar Refractivity 81.7562 cm3
Polarizability 30.264357 Å3 Polar Surface Area 24.5 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
102 - 104°C expand Show data source
Hydrophobicity(logP)
3.357 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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