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827328-39-2 molecular structure
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[(4-chlorophenyl)methyl](2-methoxyethyl)amine

ChemBase ID: 29186
Molecular Formular: C10H14ClNO
Molecular Mass: 199.67726
Monoisotopic Mass: 199.07639175
SMILES and InChIs

SMILES:
c1(Cl)ccc(cc1)CNCCOC
Canonical SMILES:
COCCNCc1ccc(cc1)Cl
InChI:
InChI=1S/C10H14ClNO/c1-13-7-6-12-8-9-2-4-10(11)5-3-9/h2-5,12H,6-8H2,1H3
InChIKey:
YAKIFYDDSQOBAF-UHFFFAOYSA-N

Cite this record

CBID:29186 http://www.chembase.cn/molecule-29186.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(4-chlorophenyl)methyl](2-methoxyethyl)amine
IUPAC Traditional name
[(4-chlorophenyl)methyl](2-methoxyethyl)amine
Synonyms
N-(4-Chlorobenzyl)-2-methoxy-1-ethanamine
(4-chlorobenzyl)(2-methoxyethyl)amine
CAS Number
827328-39-2
MDL Number
MFCD05863673
PubChem SID
160992493
PubChem CID
3862703

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3862703 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.94744444  LogD (pH = 7.4) 0.52703714 
Log P 2.0886638  Molar Refractivity 55.1543 cm3
Polarizability 21.768196 Å3 Polar Surface Area 21.26 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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