8-(2-chloroethyl)-8-azabicyclo[3.2.1]octan-3-ol

C9H16ClNO — CID 63770121

IUPAC8-(2-chloroethyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESOC1CC2CCC(C1)N2CCCl
InChIInChI=1S/C9H16ClNO/c10-3-4-11-7-1-2-8(11)6-9(12)5-7/h7-9,12H,1-6H2
InChIKeyUQGRUEDYFQILJK-UHFFFAOYSA-N
MW189.69 g/mol
LogP1.21
Rot. Bonds2

About 8-(2-chloroethyl)-8-azabicyclo[3.2.1]octan-3-ol

8-(2-chloroethyl)-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 63770121) has the molecular formula C9H16ClNO and a molecular weight of 189.69 g/mol. Its IUPAC name is 8-(2-chloroethyl)-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name8-(2-chloroethyl)-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID63770121
Molecular FormulaC9H16ClNO
Molecular Weight189.69 g/mol
Exact Mass189.09
IUPAC Name8-(2-chloroethyl)-8-azabicyclo[3.2.1]octan-3-ol
SMILESOC1CC2CCC(C1)N2CCCl
InChIInChI=1S/C9H16ClNO/c10-3-4-11-7-1-2-8(11)6-9(12)5-7/h7-9,12H,1-6H2
InChIKeyUQGRUEDYFQILJK-UHFFFAOYSA-N
XLogP1.21
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.69
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(2-chloroethyl)-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 8-(2-chloroethyl)-8-azabicyclo[3.2.1]octan-3-ol (CID 63770121) is 8-(2-chloroethyl)-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 8-(2-chloroethyl)-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 8-(2-chloroethyl)-8-azabicyclo[3.2.1]octan-3-ol is OC1CC2CCC(C1)N2CCCl.
What is the InChIKey of 8-(2-chloroethyl)-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is UQGRUEDYFQILJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO/c10-3-4-11-7-1-2-8(11)6-9(12)5-7/h7-9,12H,1-6H2.
What are the key properties of 8-(2-chloroethyl)-8-azabicyclo[3.2.1]octan-3-ol?
8-(2-chloroethyl)-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 189.69 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chloroethyl)-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 63770121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).