1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(2-butoxyethoxy)propan-2-ol

C16H32N2O3 — CID 60899412

IUPAC1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(2-butoxyethoxy)propan-2-ol
SMILESCCCCOCCOCC(O)CNC1CN2CCC1CC2
InChIInChI=1S/C16H32N2O3/c1-2-3-8-20-9-10-21-13-15(19)11-17-16-12-18-6-4-14(16)5-7-18/h14-17,19H,2-13H2,1H3
InChIKeyWASHAHSVQXCQCE-UHFFFAOYSA-N
MW300.44 g/mol
LogP0.86
Rot. Bonds11

About 1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(2-butoxyethoxy)propan-2-ol

1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(2-butoxyethoxy)propan-2-ol (PubChem CID 60899412) has the molecular formula C16H32N2O3 and a molecular weight of 300.44 g/mol. Its IUPAC name is 1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(2-butoxyethoxy)propan-2-ol.

Molecular Properties

Compound Name1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(2-butoxyethoxy)propan-2-ol
PubChem CID60899412
Molecular FormulaC16H32N2O3
Molecular Weight300.44 g/mol
Exact Mass300.24
IUPAC Name1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(2-butoxyethoxy)propan-2-ol
SMILESCCCCOCCOCC(O)CNC1CN2CCC1CC2
InChIInChI=1S/C16H32N2O3/c1-2-3-8-20-9-10-21-13-15(19)11-17-16-12-18-6-4-14(16)5-7-18/h14-17,19H,2-13H2,1H3
InChIKeyWASHAHSVQXCQCE-UHFFFAOYSA-N
XLogP0.86
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(2-butoxyethoxy)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(2-butoxyethoxy)propan-2-ol?
The IUPAC name of 1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(2-butoxyethoxy)propan-2-ol (CID 60899412) is 1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(2-butoxyethoxy)propan-2-ol.
What is the SMILES notation for 1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(2-butoxyethoxy)propan-2-ol?
The canonical SMILES for 1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(2-butoxyethoxy)propan-2-ol is CCCCOCCOCC(O)CNC1CN2CCC1CC2.
What is the InChIKey of 1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(2-butoxyethoxy)propan-2-ol?
The InChIKey is WASHAHSVQXCQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O3/c1-2-3-8-20-9-10-21-13-15(19)11-17-16-12-18-6-4-14(16)5-7-18/h14-17,19H,2-13H2,1H3.
What are the key properties of 1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(2-butoxyethoxy)propan-2-ol?
1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(2-butoxyethoxy)propan-2-ol has a molecular weight of 300.44 g/mol, XLogP of 0.86, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(2-butoxyethoxy)propan-2-ol is sourced from PubChem (CID 60899412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).