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90389-96-1 molecular structure
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3-[(methylamino)methyl]benzonitrile

ChemBase ID: 255514
Molecular Formular: C9H10N2
Molecular Mass: 146.1891
Monoisotopic Mass: 146.08439833
SMILES and InChIs

SMILES:
N#Cc1cc(CNC)ccc1
Canonical SMILES:
CNCc1cccc(c1)C#N
InChI:
InChI=1S/C9H10N2/c1-11-7-9-4-2-3-8(5-9)6-10/h2-5,11H,7H2,1H3
InChIKey:
KBRCDVSFCMVQSN-UHFFFAOYSA-N

Cite this record

CBID:255514 http://www.chembase.cn/molecule-255514.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(methylamino)methyl]benzonitrile
IUPAC Traditional name
3-[(methylamino)methyl]benzonitrile
Synonyms
3-[(methylamino)methyl]benzonitrile
3-(methylaminomethyl)benzonitrile
CAS Number
90389-96-1
MDL Number
MFCD09731650
PubChem SID
164311424
PubChem CID
457595

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 457595 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.776124  LogD (pH = 7.4) -0.63592315 
Log P 1.3876908  Molar Refractivity 45.0276 cm3
Polarizability 17.385092 Å3 Polar Surface Area 35.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.943 expand Show data source
Purity
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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