1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(4-methylpentoxy)propan-2-ol

C16H32N2O2 — CID 60899607

IUPAC1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(4-methylpentoxy)propan-2-ol
SMILESCC(C)CCCOCC(O)CNC1CN2CCC1CC2
InChIInChI=1S/C16H32N2O2/c1-13(2)4-3-9-20-12-15(19)10-17-16-11-18-7-5-14(16)6-8-18/h13-17,19H,3-12H2,1-2H3
InChIKeyOJFZTUGFRBGKLV-UHFFFAOYSA-N
MW284.44 g/mol
LogP1.48
Rot. Bonds9

About 1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(4-methylpentoxy)propan-2-ol

1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(4-methylpentoxy)propan-2-ol (PubChem CID 60899607) has the molecular formula C16H32N2O2 and a molecular weight of 284.44 g/mol. Its IUPAC name is 1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(4-methylpentoxy)propan-2-ol.

Molecular Properties

Compound Name1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(4-methylpentoxy)propan-2-ol
PubChem CID60899607
Molecular FormulaC16H32N2O2
Molecular Weight284.44 g/mol
Exact Mass284.25
IUPAC Name1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(4-methylpentoxy)propan-2-ol
SMILESCC(C)CCCOCC(O)CNC1CN2CCC1CC2
InChIInChI=1S/C16H32N2O2/c1-13(2)4-3-9-20-12-15(19)10-17-16-11-18-7-5-14(16)6-8-18/h13-17,19H,3-12H2,1-2H3
InChIKeyOJFZTUGFRBGKLV-UHFFFAOYSA-N
XLogP1.48
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.44
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(4-methylpentoxy)propan-2-ol?
The IUPAC name of 1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(4-methylpentoxy)propan-2-ol (CID 60899607) is 1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(4-methylpentoxy)propan-2-ol.
What is the SMILES notation for 1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(4-methylpentoxy)propan-2-ol?
The canonical SMILES for 1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(4-methylpentoxy)propan-2-ol is CC(C)CCCOCC(O)CNC1CN2CCC1CC2.
What is the InChIKey of 1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(4-methylpentoxy)propan-2-ol?
The InChIKey is OJFZTUGFRBGKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O2/c1-13(2)4-3-9-20-12-15(19)10-17-16-11-18-7-5-14(16)6-8-18/h13-17,19H,3-12H2,1-2H3.
What are the key properties of 1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(4-methylpentoxy)propan-2-ol?
1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(4-methylpentoxy)propan-2-ol has a molecular weight of 284.44 g/mol, XLogP of 1.48, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-(4-methylpentoxy)propan-2-ol is sourced from PubChem (CID 60899607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).