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54641-27-9 molecular structure
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N-(2-aminoethyl)prop-2-enamide hydrochloride

ChemBase ID: 272603
Molecular Formular: C5H11ClN2O
Molecular Mass: 150.60664
Monoisotopic Mass: 150.05599066
SMILES and InChIs

SMILES:
C(=O)(C=C)NCCN.Cl
Canonical SMILES:
NCCNC(=O)C=C.Cl
InChI:
InChI=1S/C5H10N2O.ClH/c1-2-5(8)7-4-3-6;/h2H,1,3-4,6H2,(H,7,8);1H
InChIKey:
YAHBUVWRSTZBAX-UHFFFAOYSA-N

Cite this record

CBID:272603 http://www.chembase.cn/molecule-272603.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(2-aminoethyl)prop-2-enamide hydrochloride
IUPAC Traditional name
N-(2-aminoethyl)prop-2-enamide hydrochloride
Synonyms
N-(2-Aminoethyl)acrylamide hydrochloride
N-(2-aminoethyl)prop-2-enamide hydrochloride
CAS Number
54641-27-9
MDL Number
MFCD18380727
PubChem SID
164328513
PubChem CID
21939126

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 21939126 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.257397  H Acceptors
H Donor LogD (pH = 5.5) -3.7890444 
LogD (pH = 7.4) -2.5950985  Log P -0.8473031 
Molar Refractivity 31.9601 cm3 Polarizability 12.4346895 Å3
Polar Surface Area 55.12 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-0.953 expand Show data source
Purity
95% expand Show data source
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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