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486437-66-5 molecular structure
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[4-(3-methylpiperidin-1-yl)phenyl]methanamine

ChemBase ID: 35491
Molecular Formular: C13H20N2
Molecular Mass: 204.3113
Monoisotopic Mass: 204.16264865
SMILES and InChIs

SMILES:
N1(c2ccc(cc2)CN)CC(CCC1)C
Canonical SMILES:
NCc1ccc(cc1)N1CCCC(C1)C
InChI:
InChI=1S/C13H20N2/c1-11-3-2-8-15(10-11)13-6-4-12(9-14)5-7-13/h4-7,11H,2-3,8-10,14H2,1H3
InChIKey:
LEWCLURGXMYKCP-UHFFFAOYSA-N

Cite this record

CBID:35491 http://www.chembase.cn/molecule-35491.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(3-methylpiperidin-1-yl)phenyl]methanamine
IUPAC Traditional name
[4-(3-methylpiperidin-1-yl)phenyl]methanamine
Synonyms
1-[4-(3-Methylpiperidin-1-yl)phenyl]methanamine
1-[4-(3-methyl-1-piperidinyl)phenyl]methanamine
CAS Number
486437-66-5
MDL Number
MFCD04971075
PubChem SID
160998798
PubChem CID
17608931

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 17608931 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.7843113  LogD (pH = 7.4) 0.25504166 
Log P 2.4223971  Molar Refractivity 65.5736 cm3
Polarizability 25.193594 Å3 Polar Surface Area 29.26 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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