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868755-58-2 molecular structure
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methyl({[3-(piperidin-1-ylmethyl)phenyl]methyl})amine

ChemBase ID: 92487
Molecular Formular: C14H22N2
Molecular Mass: 218.33788
Monoisotopic Mass: 218.17829871
SMILES and InChIs

SMILES:
N1(CCCCC1)Cc1cc(ccc1)CNC
Canonical SMILES:
CNCc1cccc(c1)CN1CCCCC1
InChI:
InChI=1S/C14H22N2/c1-15-11-13-6-5-7-14(10-13)12-16-8-3-2-4-9-16/h5-7,10,15H,2-4,8-9,11-12H2,1H3
InChIKey:
FAGCSPRVKJDWBV-UHFFFAOYSA-N

Cite this record

CBID:92487 http://www.chembase.cn/molecule-92487.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl({[3-(piperidin-1-ylmethyl)phenyl]methyl})amine
IUPAC Traditional name
methyl({[3-(piperidin-1-ylmethyl)phenyl]methyl})amine
Synonyms
N-methyl-N-[3-(piperidin-1-ylmethyl)benzyl]amine
N-Methyl-N-[3-(piperidin-1-ylmethyl)benzyl]amine 97%
CAS Number
868755-58-2
MDL Number
MFCD08060527
PubChem SID
162079185
PubChem CID
7537589

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7537589 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -4.099074  LogD (pH = 7.4) -1.5598872 
Log P 2.3233576  Molar Refractivity 69.9907 cm3
Polarizability 27.442162 Å3 Polar Surface Area 15.27 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Corrosive expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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