1-(1-azabicyclo[2.2.2]octan-3-ylamino)-2,3-dimethylbutan-2-ol

C13H26N2O — CID 114492721

IUPAC1-(1-azabicyclo[2.2.2]octan-3-ylamino)-2,3-dimethylbutan-2-ol
SMILESCC(C)C(C)(O)CNC1CN2CCC1CC2
InChIInChI=1S/C13H26N2O/c1-10(2)13(3,16)9-14-12-8-15-6-4-11(12)5-7-15/h10-12,14,16H,4-9H2,1-3H3
InChIKeyFLZQCQDTRJLAAT-UHFFFAOYSA-N
MW226.36 g/mol
LogP1.08
Rot. Bonds4

About 1-(1-azabicyclo[2.2.2]octan-3-ylamino)-2,3-dimethylbutan-2-ol

1-(1-azabicyclo[2.2.2]octan-3-ylamino)-2,3-dimethylbutan-2-ol (PubChem CID 114492721) has the molecular formula C13H26N2O and a molecular weight of 226.36 g/mol. Its IUPAC name is 1-(1-azabicyclo[2.2.2]octan-3-ylamino)-2,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name1-(1-azabicyclo[2.2.2]octan-3-ylamino)-2,3-dimethylbutan-2-ol
PubChem CID114492721
Molecular FormulaC13H26N2O
Molecular Weight226.36 g/mol
Exact Mass226.20
IUPAC Name1-(1-azabicyclo[2.2.2]octan-3-ylamino)-2,3-dimethylbutan-2-ol
SMILESCC(C)C(C)(O)CNC1CN2CCC1CC2
InChIInChI=1S/C13H26N2O/c1-10(2)13(3,16)9-14-12-8-15-6-4-11(12)5-7-15/h10-12,14,16H,4-9H2,1-3H3
InChIKeyFLZQCQDTRJLAAT-UHFFFAOYSA-N
XLogP1.08
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.36
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(1-azabicyclo[2.2.2]octan-3-ylamino)pentan-2-ol
CID 106122442
1-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2,3-dimethylbutan-2-ol
CID 114492954
N-(7-methyloctyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43121717
(3R)-N-tert-butyl-1-azabicyclo[2.2.2]octan-3-amine
CID 58707401
N-propan-2-yl-1-azabicyclo[2.2.2]octan-3-amine
CID 20628086
N-[(4-tert-butylcyclohexyl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 104574757
tert-butyl N-[2-(1-azabicyclo[2.2.2]octan-3-ylamino)ethyl]-N-(2-hydroxypropyl)carbamate
CID 107257160
(3S)-N-(cyclopropylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 28948976
2-(1-azabicyclo[2.2.2]octan-3-ylamino)-N-pentan-2-ylacetamide
CID 60690885
6-(1-azabicyclo[2.2.2]octan-3-ylamino)-N'-hydroxy-2,2-dimethylhexanimidamide
CID 106711016
3-(1-azabicyclo[3.2.1]octan-4-ylamino)-2,2-dimethylpropanamide
CID 106274781
1-(cycloheptylamino)-2,3-dimethylbutan-2-ol
CID 111118556

Frequently Asked Questions

What is the IUPAC name of 1-(1-azabicyclo[2.2.2]octan-3-ylamino)-2,3-dimethylbutan-2-ol?
The IUPAC name of 1-(1-azabicyclo[2.2.2]octan-3-ylamino)-2,3-dimethylbutan-2-ol (CID 114492721) is 1-(1-azabicyclo[2.2.2]octan-3-ylamino)-2,3-dimethylbutan-2-ol.
What is the SMILES notation for 1-(1-azabicyclo[2.2.2]octan-3-ylamino)-2,3-dimethylbutan-2-ol?
The canonical SMILES for 1-(1-azabicyclo[2.2.2]octan-3-ylamino)-2,3-dimethylbutan-2-ol is CC(C)C(C)(O)CNC1CN2CCC1CC2.
What is the InChIKey of 1-(1-azabicyclo[2.2.2]octan-3-ylamino)-2,3-dimethylbutan-2-ol?
The InChIKey is FLZQCQDTRJLAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O/c1-10(2)13(3,16)9-14-12-8-15-6-4-11(12)5-7-15/h10-12,14,16H,4-9H2,1-3H3.
What are the key properties of 1-(1-azabicyclo[2.2.2]octan-3-ylamino)-2,3-dimethylbutan-2-ol?
1-(1-azabicyclo[2.2.2]octan-3-ylamino)-2,3-dimethylbutan-2-ol has a molecular weight of 226.36 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-azabicyclo[2.2.2]octan-3-ylamino)-2,3-dimethylbutan-2-ol is sourced from PubChem (CID 114492721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).