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168466-85-1 molecular structure
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(3S)-1-benzylpiperidin-3-amine

ChemBase ID: 77690
Molecular Formular: C12H18N2
Molecular Mass: 190.28472
Monoisotopic Mass: 190.14699859
SMILES and InChIs

SMILES:
N1(Cc2ccccc2)CCC[C@@H](C1)N
Canonical SMILES:
N[C@H]1CCCN(C1)Cc1ccccc1
InChI:
InChI=1S/C12H18N2/c13-12-7-4-8-14(10-12)9-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10,13H2/t12-/m0/s1
InChIKey:
HARWNWOLWMTQCC-LBPRGKRZSA-N

Cite this record

CBID:77690 http://www.chembase.cn/molecule-77690.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-1-benzylpiperidin-3-amine
IUPAC Traditional name
(3S)-1-benzylpiperidin-3-amine
Synonyms
(3S)-1-Benzylpiperidin-3-amine
(3S)-3-Amino-1-benzylpiperidine
(S)-3-Amino-1-benzylpiperidine
(S)-3-Amino-1-benzylpiperidine
(S)-1-Benzyl-piperidin-3-ylamine
(S)-3-氨基-1-苄基哌啶
CAS Number
168466-85-1
MDL Number
MFCD03093375
PubChem SID
162042562
PubChem CID
854131

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.9673986  LogD (pH = 7.4) -0.83185756 
Log P 1.5832233  Molar Refractivity 59.7617 cm3
Polarizability 23.75333 Å3 Polar Surface Area 29.26 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A 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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