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53369-76-9 molecular structure
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2-[(dimethylamino)methyl]benzonitrile

ChemBase ID: 249733
Molecular Formular: C10H12N2
Molecular Mass: 160.21568
Monoisotopic Mass: 160.10004839
SMILES and InChIs

SMILES:
N#Cc1c(CN(C)C)cccc1
Canonical SMILES:
N#Cc1ccccc1CN(C)C
InChI:
InChI=1S/C10H12N2/c1-12(2)8-10-6-4-3-5-9(10)7-11/h3-6H,8H2,1-2H3
InChIKey:
LCBWEMRQKBKAEN-UHFFFAOYSA-N

Cite this record

CBID:249733 http://www.chembase.cn/molecule-249733.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(dimethylamino)methyl]benzonitrile
IUPAC Traditional name
2-[(dimethylamino)methyl]benzonitrile
Synonyms
2-[(dimethylamino)methyl]benzonitrile
CAS Number
53369-76-9
MDL Number
MFCD07324818
PubChem SID
164305643
PubChem CID
4962636

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-13765 external link Add to cart Please log in.
Data Source Data ID
PubChem 4962636 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.12367552  LogD (pH = 7.4) 1.4699904 
Log P 1.7707387  Molar Refractivity 50.3223 cm3
Polarizability 19.23193 Å3 Polar Surface Area 27.03 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
16 - 18°C expand Show data source
Hydrophobicity(logP)
1.549 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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