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3845-76-9 molecular structure
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N-[3-(dimethylamino)propyl]prop-2-enamide

ChemBase ID: 288459
Molecular Formular: C8H16N2O
Molecular Mass: 156.22544
Monoisotopic Mass: 156.12626314
SMILES and InChIs

SMILES:
C=CC(=O)NCCCN(C)C
Canonical SMILES:
C=CC(=O)NCCCN(C)C
InChI:
InChI=1S/C8H16N2O/c1-4-8(11)9-6-5-7-10(2)3/h4H,1,5-7H2,2-3H3,(H,9,11)
InChIKey:
ADTJPOBHAXXXFS-UHFFFAOYSA-N

Cite this record

CBID:288459 http://www.chembase.cn/molecule-288459.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[3-(dimethylamino)propyl]prop-2-enamide
IUPAC Traditional name
N-[3-(dimethylamino)propyl]prop-2-enamide
Synonyms
N-(3-(Dimethylamino)propyl)acrylamide
CAS Number
3845-76-9
MDL Number
MFCD00059902
PubChem SID
180673990
PubChem CID
77452

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD20582 Please log in.
Data Source Data ID
PubChem 77452 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.467873  H Acceptors
H Donor LogD (pH = 5.5) -3.2955656 
LogD (pH = 7.4) -1.8643612  Log P 0.028285006 
Molar Refractivity 46.8948 cm3 Polarizability 17.957357 Å3
Polar Surface Area 32.34 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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