3-chloro-8-[4-(oxan-4-yl)butyl]-8-azabicyclo[3.2.1]octane

C16H28ClNO — CID 114192643

IUPAC3-chloro-8-[4-(oxan-4-yl)butyl]-8-azabicyclo[3.2.1]octane
SMILESClC1CC2CCC(C1)N2CCCCC1CCOCC1
InChIInChI=1S/C16H28ClNO/c17-14-11-15-4-5-16(12-14)18(15)8-2-1-3-13-6-9-19-10-7-13/h13-16H,1-12H2
InChIKeyLHAPNIKILIJDSG-UHFFFAOYSA-N
MW285.86 g/mol
LogP3.82
Rot. Bonds5

About 3-chloro-8-[4-(oxan-4-yl)butyl]-8-azabicyclo[3.2.1]octane

3-chloro-8-[4-(oxan-4-yl)butyl]-8-azabicyclo[3.2.1]octane (PubChem CID 114192643) has the molecular formula C16H28ClNO and a molecular weight of 285.86 g/mol. Its IUPAC name is 3-chloro-8-[4-(oxan-4-yl)butyl]-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-chloro-8-[4-(oxan-4-yl)butyl]-8-azabicyclo[3.2.1]octane
PubChem CID114192643
Molecular FormulaC16H28ClNO
Molecular Weight285.86 g/mol
Exact Mass285.19
IUPAC Name3-chloro-8-[4-(oxan-4-yl)butyl]-8-azabicyclo[3.2.1]octane
SMILESClC1CC2CCC(C1)N2CCCCC1CCOCC1
InChIInChI=1S/C16H28ClNO/c17-14-11-15-4-5-16(12-14)18(15)8-2-1-3-13-6-9-19-10-7-13/h13-16H,1-12H2
InChIKeyLHAPNIKILIJDSG-UHFFFAOYSA-N
XLogP3.82
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.86
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(oxan-4-yl)butyl]piperazine
CID 116928640
[(2R)-1-[4-(oxan-4-yl)butyl]pyrrolidin-2-yl]methanol
CID 114192421
4-[2-(3-bromo-8-azabicyclo[3.2.1]octan-8-yl)ethyl]morpholine
CID 80669048
3-chloro-8-[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-8-azabicyclo[3.2.1]octane
CID 104567144
1,1,2,2-tetrafluoro-7-(oxan-4-yl)heptan-3-one
CID 114193017
2,2-dimethyl-1-[4-(oxan-4-yl)butyl]piperazine
CID 114191337
4-bromo-3-methyl-1-[4-(oxan-4-yl)butyl]piperidine
CID 114192677
8-[3-(oxolan-2-yl)propyl]-8-azabicyclo[3.2.1]octan-3-amine
CID 65161841
4-(oxan-4-yl)-N-(2-pyrrolidin-1-ylethyl)butan-1-amine
CID 114191042
[1-[4-(oxan-4-yl)butyl]pyrrol-2-yl]methanamine
CID 114191654
4-(oxan-4-yl)butane-1-sulfonamide
CID 165485464
trimethyl-[2-(oxan-4-yl)ethyl]silane
CID 164606403

Frequently Asked Questions

What is the IUPAC name of 3-chloro-8-[4-(oxan-4-yl)butyl]-8-azabicyclo[3.2.1]octane?
The IUPAC name of 3-chloro-8-[4-(oxan-4-yl)butyl]-8-azabicyclo[3.2.1]octane (CID 114192643) is 3-chloro-8-[4-(oxan-4-yl)butyl]-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 3-chloro-8-[4-(oxan-4-yl)butyl]-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 3-chloro-8-[4-(oxan-4-yl)butyl]-8-azabicyclo[3.2.1]octane is ClC1CC2CCC(C1)N2CCCCC1CCOCC1.
What is the InChIKey of 3-chloro-8-[4-(oxan-4-yl)butyl]-8-azabicyclo[3.2.1]octane?
The InChIKey is LHAPNIKILIJDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28ClNO/c17-14-11-15-4-5-16(12-14)18(15)8-2-1-3-13-6-9-19-10-7-13/h13-16H,1-12H2.
What are the key properties of 3-chloro-8-[4-(oxan-4-yl)butyl]-8-azabicyclo[3.2.1]octane?
3-chloro-8-[4-(oxan-4-yl)butyl]-8-azabicyclo[3.2.1]octane has a molecular weight of 285.86 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-8-[4-(oxan-4-yl)butyl]-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 114192643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).