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MFCD11630601 molecular structure
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methyl({[4-(4-methylpiperazin-1-yl)phenyl]methyl})amine

ChemBase ID: 35503
Molecular Formular: C13H21N3
Molecular Mass: 219.32594
Monoisotopic Mass: 219.17354769
SMILES and InChIs

SMILES:
N1(c2ccc(cc2)CNC)CCN(CC1)C
Canonical SMILES:
CNCc1ccc(cc1)N1CCN(CC1)C
InChI:
InChI=1S/C13H21N3/c1-14-11-12-3-5-13(6-4-12)16-9-7-15(2)8-10-16/h3-6,14H,7-11H2,1-2H3
InChIKey:
VHTHWUSPHFHGRV-UHFFFAOYSA-N

Cite this record

CBID:35503 http://www.chembase.cn/molecule-35503.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl({[4-(4-methylpiperazin-1-yl)phenyl]methyl})amine
IUPAC Traditional name
methyl({[4-(4-methylpiperazin-1-yl)phenyl]methyl})amine
Synonyms
N-Methyl-N-[4-(4-methylpiperazin-1-yl)benzyl]amine
MDL Number
MFCD11630601
PubChem SID
160998810
PubChem CID
25219699

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
038276 external link Add to cart Please log in.
Data Source Data ID
PubChem 25219699 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -4.099463  LogD (pH = 7.4) -1.491183 
Log P 1.4867581  Molar Refractivity 69.7847 cm3
Polarizability 26.712719 Å3 Polar Surface Area 18.51 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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