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374898-00-7 molecular structure
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1-benzyl-4-methylpiperazine hydrochloride

ChemBase ID: 68032
Molecular Formular: C12H19ClN2
Molecular Mass: 226.74566
Monoisotopic Mass: 226.1236763
SMILES and InChIs

SMILES:
N1(CCN(CC1)Cc1ccccc1)C.Cl
Canonical SMILES:
CN1CCN(CC1)Cc1ccccc1.Cl
InChI:
InChI=1S/C12H18N2.ClH/c1-13-7-9-14(10-8-13)11-12-5-3-2-4-6-12;/h2-6H,7-11H2,1H3;1H
InChIKey:
NSKWYRZISOURNW-UHFFFAOYSA-N

Cite this record

CBID:68032 http://www.chembase.cn/molecule-68032.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzyl-4-methylpiperazine hydrochloride
IUPAC Traditional name
1-benzyl-4-methylpiperazine hydrochloride
methylbenzylpiperazine hydrochloride
Synonyms
1-Methyl-4-benzylpiperazine hydrochloride
1-Benzyl-4-Methylpiperazine hydrochloride
CAS Number
374898-00-7
MDL Number
MFCD03093089
PubChem SID
162033764
PubChem CID
44181811

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.185479  LogD (pH = 7.4) 0.549133 
Log P 1.7617621  Molar Refractivity 60.6508 cm3
Polarizability 23.75333 Å3 Polar Surface Area 6.48 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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