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129157-10-4 molecular structure
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[(1R)-1-phenyl-2-(piperidin-1-yl)ethyl](propan-2-yl)amine

ChemBase ID: 302549
Molecular Formular: C16H26N2
Molecular Mass: 246.39104
Monoisotopic Mass: 246.20959884
SMILES and InChIs

SMILES:
CC(C)N[C@@H](CN1CCCCC1)c1ccccc1
Canonical SMILES:
CC(N[C@H](c1ccccc1)CN1CCCCC1)C
InChI:
InChI=1S/C16H26N2/c1-14(2)17-16(15-9-5-3-6-10-15)13-18-11-7-4-8-12-18/h3,5-6,9-10,14,16-17H,4,7-8,11-13H2,1-2H3/t16-/m0/s1
InChIKey:
MOSZAQRPQVSXBM-INIZCTEOSA-N

Cite this record

CBID:302549 http://www.chembase.cn/molecule-302549.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(1R)-1-phenyl-2-(piperidin-1-yl)ethyl](propan-2-yl)amine
IUPAC Traditional name
isopropyl[(1R)-1-phenyl-2-(piperidin-1-yl)ethyl]amine
Synonyms
(R)-(-)-N-(2-Propyl)-1-phenyl-2-(1-piperidino)ethylamine
(R)-(-)-N-Isopropyl-1-phenyl-2-(1-piperidinyl)ethylamine
(R)-(-)-N-异丙基-1-苯基-2-(1-哌啶基)乙胺
CAS Number
129157-10-4
MDL Number
MFCD06799074

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.22153616  LogD (pH = 7.4) 1.0528039 
Log P 3.2337554  Molar Refractivity 78.3047 cm3
Polarizability 31.140669 Å3 Polar Surface Area 15.27 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Density
0.931 expand Show data source
Refractive Index
1.5090 expand Show data source
Optical Rotation
+80 (neat) expand Show data source
Storage Warning
Air Sensitive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
UN2735 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Hazard statements
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A 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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