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42992-30-3 molecular structure
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2-chloro-N-{2-[ethyl(3-methylphenyl)amino]ethyl}acetamide hydrochloride

ChemBase ID: 251625
Molecular Formular: C13H20Cl2N2O
Molecular Mass: 291.2167
Monoisotopic Mass: 290.09526863
SMILES and InChIs

SMILES:
c1(N(CCNC(=O)CCl)CC)cc(ccc1)C.Cl
Canonical SMILES:
CCN(c1cccc(c1)C)CCNC(=O)CCl.Cl
InChI:
InChI=1S/C13H19ClN2O.ClH/c1-3-16(8-7-15-13(17)10-14)12-6-4-5-11(2)9-12;/h4-6,9H,3,7-8,10H2,1-2H3,(H,15,17);1H
InChIKey:
PKENWLHMNDKJSP-UHFFFAOYSA-N

Cite this record

CBID:251625 http://www.chembase.cn/molecule-251625.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-N-{2-[ethyl(3-methylphenyl)amino]ethyl}acetamide hydrochloride
IUPAC Traditional name
2-chloro-N-{2-[ethyl(3-methylphenyl)amino]ethyl}acetamide hydrochloride
Synonyms
2-chloro-N-{2-[ethyl(3-methylphenyl)amino]ethyl}acetamide hydrochloride
CAS Number
42992-30-3
MDL Number
MFCD07692332
PubChem SID
164307535
PubChem CID
16271286

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-23164 external link Add to cart Please log in.
Data Source Data ID
PubChem 16271286 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.679623  H Acceptors
H Donor LogD (pH = 5.5) 2.3667269 
LogD (pH = 7.4) 2.5085802  Log P 2.5107257 
Molar Refractivity 72.4232 cm3 Polarizability 27.31189 Å3
Polar Surface Area 32.34 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
3.172 expand Show data source
Purity
95% expand Show data source
Salt Data
HCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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