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105907-34-4 molecular structure
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3-chloro-N-[(4-methylphenyl)methyl]propanamide

ChemBase ID: 60549
Molecular Formular: C11H14ClNO
Molecular Mass: 211.68796
Monoisotopic Mass: 211.07639175
SMILES and InChIs

SMILES:
C(=O)(NCc1ccc(cc1)C)CCCl
Canonical SMILES:
ClCCC(=O)NCc1ccc(cc1)C
InChI:
InChI=1S/C11H14ClNO/c1-9-2-4-10(5-3-9)8-13-11(14)6-7-12/h2-5H,6-8H2,1H3,(H,13,14)
InChIKey:
JCXPLJUUWBWOAB-UHFFFAOYSA-N

Cite this record

CBID:60549 http://www.chembase.cn/molecule-60549.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-chloro-N-[(4-methylphenyl)methyl]propanamide
IUPAC Traditional name
3-chloro-N-[(4-methylphenyl)methyl]propanamide
Synonyms
3-Chloro-N-(4-methylbenzyl)propanamide
CAS Number
105907-34-4
MDL Number
MFCD01213662
PubChem SID
162026290
PubChem CID
4218506

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4218506 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.261182  H Acceptors
H Donor LogD (pH = 5.5) 2.205639 
LogD (pH = 7.4) 2.2056386  Log P 2.205639 
Molar Refractivity 58.469 cm3 Polarizability 22.48128 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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