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113248-70-7 molecular structure
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[2-(4-chlorophenyl)ethyl](pyridin-4-ylmethyl)amine

ChemBase ID: 310919
Molecular Formular: C14H15ClN2
Molecular Mass: 246.7353
Monoisotopic Mass: 246.09237617
SMILES and InChIs

SMILES:
n1ccc(CNCCc2ccc(Cl)cc2)cc1
Canonical SMILES:
Clc1ccc(cc1)CCNCc1ccncc1
InChI:
InChI=1S/C14H15ClN2/c15-14-3-1-12(2-4-14)5-10-17-11-13-6-8-16-9-7-13/h1-4,6-9,17H,5,10-11H2
InChIKey:
LUNHCCVXOZOINB-UHFFFAOYSA-N

Cite this record

CBID:310919 http://www.chembase.cn/molecule-310919.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-(4-chlorophenyl)ethyl](pyridin-4-ylmethyl)amine
IUPAC Traditional name
[2-(4-chlorophenyl)ethyl](pyridin-4-ylmethyl)amine
Synonyms
2-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)ethanamine
CAS Number
113248-70-7
MDL Number
MFCD01135475

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.24251458  LogD (pH = 7.4) 0.8542674 
Log P 2.9311013  Molar Refractivity 71.3215 cm3
Polarizability 27.858936 Å3 Polar Surface Area 24.92 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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