1-(4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-bromopropan-2-ol

C12H20BrNO — CID 131067162

IUPAC1-(4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-bromopropan-2-ol
SMILESOC(CBr)CN1CC2C3CCC(C3)C2C1
InChIInChI=1S/C12H20BrNO/c13-4-10(15)5-14-6-11-8-1-2-9(3-8)12(11)7-14/h8-12,15H,1-7H2
InChIKeySTZFHGQDTKYMFE-UHFFFAOYSA-N
MW274.20 g/mol
LogP1.72
Rot. Bonds3

About 1-(4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-bromopropan-2-ol

1-(4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-bromopropan-2-ol (PubChem CID 131067162) has the molecular formula C12H20BrNO and a molecular weight of 274.20 g/mol. Its IUPAC name is 1-(4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-bromopropan-2-ol.

Molecular Properties

Compound Name1-(4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-bromopropan-2-ol
PubChem CID131067162
Molecular FormulaC12H20BrNO
Molecular Weight274.20 g/mol
Exact Mass273.07
IUPAC Name1-(4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-bromopropan-2-ol
SMILESOC(CBr)CN1CC2C3CCC(C3)C2C1
InChIInChI=1S/C12H20BrNO/c13-4-10(15)5-14-6-11-8-1-2-9(3-8)12(11)7-14/h8-12,15H,1-7H2
InChIKeySTZFHGQDTKYMFE-UHFFFAOYSA-N
XLogP1.72
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.20
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-bromopropan-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

Related Compounds

1-(3-azabicyclo[3.2.0]heptan-3-yl)-3-bromopropan-2-ol
CID 164659265
1-bromo-3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propan-2-ol
CID 104959987
1-bromo-3-(3-fluoropiperidin-1-yl)propan-2-ol
CID 164659374
1-(3-bromo-2-hydroxypropyl)-3-methylpiperidin-4-ol
CID 114681046
1-bromo-3-[4-(dimethylamino)piperidin-1-yl]propan-2-ol
CID 112561270
2-[(1S,2S,6R,7R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]-1-(3-fluorophenyl)ethanol
CID 166329799
1-bromo-3-[3-(diethylamino)pyrrolidin-1-yl]propan-2-ol
CID 112561640
1-(2-azabicyclo[2.2.1]heptan-2-yl)-3-bromopropan-2-ol
CID 112561422
1-(3-azatricyclo[4.2.1.02,5]nonan-3-yl)propan-2-ol
CID 130667681
1-[(2R,6S)-4-azatricyclo[5.2.1.02,6]decan-4-yl]propan-2-one
CID 131175637
3-[(2S,6R)-4-azatricyclo[5.2.1.02,6]decan-4-yl]propane-1-thiol
CID 131038112
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)butan-2-ol
CID 63631367

Frequently Asked Questions

What is the IUPAC name of 1-(4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-bromopropan-2-ol?
The IUPAC name of 1-(4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-bromopropan-2-ol (CID 131067162) is 1-(4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-bromopropan-2-ol.
What is the SMILES notation for 1-(4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-bromopropan-2-ol?
The canonical SMILES for 1-(4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-bromopropan-2-ol is OC(CBr)CN1CC2C3CCC(C3)C2C1.
What is the InChIKey of 1-(4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-bromopropan-2-ol?
The InChIKey is STZFHGQDTKYMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNO/c13-4-10(15)5-14-6-11-8-1-2-9(3-8)12(11)7-14/h8-12,15H,1-7H2.
What are the key properties of 1-(4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-bromopropan-2-ol?
1-(4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-bromopropan-2-ol has a molecular weight of 274.20 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-azatricyclo[5.2.1.02,6]decan-4-yl)-3-bromopropan-2-ol is sourced from PubChem (CID 131067162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).