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MFCD04971074 molecular structure
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[4-(2-methylpiperidin-1-yl)phenyl]methanamine

ChemBase ID: 35497
Molecular Formular: C13H20N2
Molecular Mass: 204.3113
Monoisotopic Mass: 204.16264865
SMILES and InChIs

SMILES:
N1(c2ccc(cc2)CN)C(C)CCCC1
Canonical SMILES:
NCc1ccc(cc1)N1CCCCC1C
InChI:
InChI=1S/C13H20N2/c1-11-4-2-3-9-15(11)13-7-5-12(10-14)6-8-13/h5-8,11H,2-4,9-10,14H2,1H3
InChIKey:
MWEYRDMMAFUJNL-UHFFFAOYSA-N

Cite this record

CBID:35497 http://www.chembase.cn/molecule-35497.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(2-methylpiperidin-1-yl)phenyl]methanamine
IUPAC Traditional name
[4-(2-methylpiperidin-1-yl)phenyl]methanamine
Synonyms
1-[4-(2-Methylpiperidin-1-yl)phenyl]methanamine
MDL Number
MFCD04971074
PubChem SID
160998804
PubChem CID
19576703

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
038270 external link Add to cart Please log in.
Data Source Data ID
PubChem 19576703 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.6792178  LogD (pH = 7.4) 0.30855158 
Log P 2.4739993  Molar Refractivity 65.5208 cm3
Polarizability 25.193459 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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