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518357-39-6 molecular structure
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[4-(3,5-dichlorophenyl)phenyl]methanamine hydrochloride

ChemBase ID: 76168
Molecular Formular: C13H12Cl3N
Molecular Mass: 288.60008
Monoisotopic Mass: 287.00353243
SMILES and InChIs

SMILES:
Clc1cc(cc(c1)c1ccc(cc1)CN)Cl.Cl
Canonical SMILES:
NCc1ccc(cc1)c1cc(Cl)cc(c1)Cl.Cl
InChI:
InChI=1S/C13H11Cl2N.ClH/c14-12-5-11(6-13(15)7-12)10-3-1-9(8-16)2-4-10;/h1-7H,8,16H2;1H
InChIKey:
DXTVPISDIGCIAG-UHFFFAOYSA-N

Cite this record

CBID:76168 http://www.chembase.cn/molecule-76168.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(3,5-dichlorophenyl)phenyl]methanamine hydrochloride
IUPAC Traditional name
[4-(3,5-dichlorophenyl)phenyl]methanamine hydrochloride
Synonyms
[4-(3,5-Dichlorophenyl)phenyl]methylamine hydrochloride
4-(3,5-Dichlorophenyl)benzylamine hydrochloride
[4-(3,5-Dichlorophenyl)phenyl]methylamine Hydrochloride
CAS Number
518357-39-6
MDL Number
MFCD02089425
PubChem SID
162041080
PubChem CID
17998852

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 17998852 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.96813786  LogD (pH = 7.4) 1.9207362 
Log P 3.954329  Molar Refractivity 69.2772 cm3
Polarizability 28.383146 Å3 Polar Surface Area 26.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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