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124257-62-1 molecular structure
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(1-benzylpiperidin-3-yl)methanamine

ChemBase ID: 15753
Molecular Formular: C13H20N2
Molecular Mass: 204.3113
Monoisotopic Mass: 204.16264865
SMILES and InChIs

SMILES:
N1(CC(CCC1)CN)Cc1ccccc1
Canonical SMILES:
NCC1CCCN(C1)Cc1ccccc1
InChI:
InChI=1S/C13H20N2/c14-9-13-7-4-8-15(11-13)10-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11,14H2
InChIKey:
BYNIUBOJBWXZCC-UHFFFAOYSA-N

Cite this record

CBID:15753 http://www.chembase.cn/molecule-15753.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1-benzylpiperidin-3-yl)methanamine
IUPAC Traditional name
(1-benzylpiperidin-3-yl)methanamine
Synonyms
[(1-Benzylpiperidin-3-yl)methyl]amine
(1-benzylpiperidin-3-yl)methanamine
1-(1-benzylpiperidin-3-yl)methanamine
(1-Benzylpiperidin-3-yl)methylamine
3-(Aminomethyl)-1-benzylpiperidine
CAS Number
124257-62-1
MDL Number
MFCD05668290
PubChem SID
160979060
PubChem CID
3156994

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -4.340748  LogD (pH = 7.4) -2.210362 
Log P 1.6279778  Molar Refractivity 64.7017 cm3
Polarizability 25.600323 Å3 Polar Surface Area 29.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.801 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Keep Cold expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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