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69966-50-3 molecular structure
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N-methyl-N-(pyridin-3-ylmethyl)acetamide

ChemBase ID: 86951
Molecular Formular: C9H12N2O
Molecular Mass: 164.20438
Monoisotopic Mass: 164.09496301
SMILES and InChIs

SMILES:
N(C(=O)C)(Cc1cccnc1)C
Canonical SMILES:
CC(=O)N(Cc1cccnc1)C
InChI:
InChI=1S/C9H12N2O/c1-8(12)11(2)7-9-4-3-5-10-6-9/h3-6H,7H2,1-2H3
InChIKey:
UVUKRYCSGXKFEL-UHFFFAOYSA-N

Cite this record

CBID:86951 http://www.chembase.cn/molecule-86951.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-methyl-N-(pyridin-3-ylmethyl)acetamide
IUPAC Traditional name
N-methyl-N-(pyridin-3-ylmethyl)acetamide
Synonyms
N1-Methyl-N1-(pyrid-3ylmethyl)acetamide
N1-methyl-N1-(3-pyridylmethyl)acetamide
CAS Number
69966-50-3
MDL Number
MFCD00052323
PubChem SID
162074067
PubChem CID
737345

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 737345 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.14842148  LogD (pH = 7.4) -0.07714533 
Log P -0.07613551  Molar Refractivity 46.715 cm3
Polarizability 17.997934 Å3 Polar Surface Area 33.2 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Purity
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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