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55245-43-7 molecular structure
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[(4-chlorophenyl)methyl](propyl)amine

ChemBase ID: 29148
Molecular Formular: C10H14ClN
Molecular Mass: 183.67786
Monoisotopic Mass: 183.08147713
SMILES and InChIs

SMILES:
c1(Cl)ccc(cc1)CNCCC
Canonical SMILES:
CCCNCc1ccc(cc1)Cl
InChI:
InChI=1S/C10H14ClN/c1-2-7-12-8-9-3-5-10(11)6-4-9/h3-6,12H,2,7-8H2,1H3
InChIKey:
ZZDMTQUDHVPBHC-UHFFFAOYSA-N

Cite this record

CBID:29148 http://www.chembase.cn/molecule-29148.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(4-chlorophenyl)methyl](propyl)amine
IUPAC Traditional name
[(4-chlorophenyl)methyl](propyl)amine
Synonyms
(4-chlorobenzyl)propylamine
N-(4-Chlorobenzyl)-1-propanamine
CAS Number
55245-43-7
MDL Number
MFCD04568716
PubChem SID
160992455
PubChem CID
580714

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 580714 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.18812862  LogD (pH = 7.4) 0.69808483 
Log P 3.0149696  Molar Refractivity 53.3834 cm3
Polarizability 21.083887 Å3 Polar Surface Area 12.03 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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