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Home > Other Heterocycles > 100098-22-4
100098-22-4 | 1,8-Diazabicyclo[6.3.1]dodecane (9CI)
CAS No: 100098-22-4 Catalog No: AG0000WE MDL No:
Product Description
Catalog Number:
AG0000WE
Chemical Name:
1,8-Diazabicyclo[6.3.1]dodecane (9CI)
CAS Number:
100098-22-4
Molecular Formula:
C10H20N2
Molecular Weight:
168.2792
IUPAC Name:
1,8-diazabicyclo[6.3.1]dodecane
InChI:
InChI=1S/C10H20N2/c1-2-4-7-12-9-5-8-11(10-12)6-3-1/h1-10H2
InChI Key:
INBYVNOVCKAAGO-UHFFFAOYSA-N
SMILES:
C1CCCN2CN(CC1)CCC2
Properties
Complexity:
122
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
168.163g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
168.284g/mol
Monoisotopic Mass:
168.163g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
6.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
Literature
| Title | Journal |
|---|---|
| Conformation and configuration of tertiary amines via GIAO-derived (13)C NMR chemical shifts and a multiple independent variable regression analysis. | The Journal of organic chemistry 20011130 |
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