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2-(3-{[methyl({[4-(1H-pyrazol-1-yl)phenyl]methyl})amino]methyl}phenyl)ethan-1-amine

ChemBase ID: 340349
Molecular Formular: C20H24N4
Molecular Mass: 320.43136
Monoisotopic Mass: 320.20009679
SMILES and InChIs

SMILES:
n1(nccc1)c1ccc(CN(Cc2cc(ccc2)CCN)C)cc1
Canonical SMILES:
NCCc1cccc(c1)CN(Cc1ccc(cc1)n1cccn1)C
InChI:
InChI=1S/C20H24N4/c1-23(16-19-5-2-4-17(14-19)10-11-21)15-18-6-8-20(9-7-18)24-13-3-12-22-24/h2-9,12-14H,10-11,15-16,21H2,1H3
InChIKey:
BECWNICBJYSWCW-UHFFFAOYSA-N

Cite this record

CBID:340349 http://www.chembase.cn/molecule-340349.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(3-{[methyl({[4-(1H-pyrazol-1-yl)phenyl]methyl})amino]methyl}phenyl)ethan-1-amine
IUPAC Traditional name
2-(3-{[methyl({[4-(pyrazol-1-yl)phenyl]methyl})amino]methyl}phenyl)ethanamine
Synonyms
2-[3-({methyl[4-(1H-pyrazol-1-yl)benzyl]amino}methyl)phenyl]ethanamine

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 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) -2.951352  LogD (pH = 7.4) -0.5618224 
Log P 3.1393638  Molar Refractivity 100.8034 cm3
Polarizability 39.2654 Å3 Polar Surface Area 47.08 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.98  LOG S -3.07 
Polar Surface Area 47.08 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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