Home > Compound List > Compound details
128311-06-8 molecular structure
click picture or here to close

(3S)-N-[(1R)-1-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine

ChemBase ID: 176553
Molecular Formular: C15H22N2
Molecular Mass: 230.34858
Monoisotopic Mass: 230.17829871
SMILES and InChIs

SMILES:
C1CC2[C@@H](CN1CC2)N[C@@H](c1ccccc1)C
Canonical SMILES:
C[C@H](c1ccccc1)N[C@@H]1CN2CCC1CC2
InChI:
InChI=1S/C15H22N2/c1-12(13-5-3-2-4-6-13)16-15-11-17-9-7-14(15)8-10-17/h2-6,12,14-16H,7-11H2,1H3/t12-,15-/m1/s1
InChIKey:
YUJLYFFNXJRLDW-IUODEOHRSA-N

Cite this record

CBID:176553 http://www.chembase.cn/molecule-176553.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S)-N-[(1R)-1-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine
IUPAC Traditional name
(3S)-N-[(1R)-1-phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine
Synonyms
[R-(R*,S*)]-N-(1-Phenylethyl)-1-azabicyclo[2.2.2]octan-3-amine Dihydrochloride
(3S)-N-[(1R)-1-Phenylethyl]-1-azabicyclo[2.2.2]octan-3-amine Dihydrochloride
CAS Number
128311-06-8
PubChem SID
164232463
PubChem CID
10561467

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC P320825 external link Add to cart
PubChem 10561467 external link
Data Source Data ID Price
TRC
P320825 external link Add to cart Please log in.
Data Source Data ID
PubChem 10561467 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.7628889  LogD (pH = 7.4) -0.019679055 
Log P 2.3238187  Molar Refractivity 71.6951 cm3
Polarizability 28.5506 Å3 Polar Surface Area 15.27 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - P320825 external link
Palonsetron intermediate.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle