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68240-63-1 molecular structure
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1-[(4-methylphenyl)(phenyl)methyl]piperazine

ChemBase ID: 76230
Molecular Formular: C18H22N2
Molecular Mass: 266.38068
Monoisotopic Mass: 266.17829871
SMILES and InChIs

SMILES:
N1(C(c2ccc(cc2)C)c2ccccc2)CCNCC1
Canonical SMILES:
Cc1ccc(cc1)C(c1ccccc1)N1CCNCC1
InChI:
InChI=1S/C18H22N2/c1-15-7-9-17(10-8-15)18(16-5-3-2-4-6-16)20-13-11-19-12-14-20/h2-10,18-19H,11-14H2,1H3
InChIKey:
LRAIVZSSYJVWOC-UHFFFAOYSA-N

Cite this record

CBID:76230 http://www.chembase.cn/molecule-76230.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(4-methylphenyl)(phenyl)methyl]piperazine
IUPAC Traditional name
1-[(4-methylphenyl)(phenyl)methyl]piperazine
Synonyms
[(4-methylphenyl)phenylmethyl]piperazine
CAS Number
68240-63-1
MDL Number
MFCD01631964
PubChem SID
162041138
PubChem CID
3800905

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 3800905 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.41686907  LogD (pH = 7.4) 1.769151 
Log P 3.6763759  Molar Refractivity 84.6801 cm3
Polarizability 33.30969 Å3 Polar Surface Area 15.27 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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