Home > Compound List > Compound details
117821-36-0 molecular structure
click picture or here to close

5-(1-aminoethyl)adamantan-2-ol

ChemBase ID: 171283
Molecular Formular: C12H21NO
Molecular Mass: 195.30124
Monoisotopic Mass: 195.1623143
SMILES and InChIs

SMILES:
C1C2(CC3C(C1CC(C2)C3)O)C(N)C
Canonical SMILES:
OC1C2CC3CC1CC(C2)(C3)C(N)C
InChI:
InChI=1S/C12H21NO/c1-7(13)12-4-8-2-9(5-12)11(14)10(3-8)6-12/h7-11,14H,2-6,13H2,1H3
InChIKey:
IKZHOAXNYUBUDD-UHFFFAOYSA-N

Cite this record

CBID:171283 http://www.chembase.cn/molecule-171283.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(1-aminoethyl)adamantan-2-ol
IUPAC Traditional name
5-(1-aminoethyl)adamantan-2-ol
Synonyms
5-(1-Aminoethyl)tricyclo[3.3.1.13,7]decan-2-ol
4-(α,β)-Hydroxy Rimantadine
CAS Number
117821-36-0
PubChem SID
164227193
PubChem CID
14813615

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC H953380 external link Add to cart
PubChem 14813615 external link
Data Source Data ID Price
TRC
H953380 external link Add to cart Please log in.
Data Source Data ID
PubChem 14813615 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 19.263624  H Acceptors
H Donor LogD (pH = 5.5) -2.0363774 
LogD (pH = 7.4) -1.577269  Log P 0.9861947 
Molar Refractivity 56.0376 cm3 Polarizability 22.79212 Å3
Polar Surface Area 46.25 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 - H953380 external link
A metabolite of Rimantadine.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Manchand, P.S., et al.: J. Med. Chem., 33, 1992 (1990)
  • • Loh, A.C., et al.: Drug Metab. Dispos., 19, 381 (1990)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle