2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

C16H28BrNO2 — CID 81103925

IUPAC2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESOC12CCCCC1CN(CC1(CBr)CCOCC1)CC2
InChIInChI=1S/C16H28BrNO2/c17-12-15(6-9-20-10-7-15)13-18-8-5-16(19)4-2-1-3-14(16)11-18/h14,19H,1-13H2
InChIKeyLDXBMDJBLMLBTL-UHFFFAOYSA-N
MW346.31 g/mol
LogP2.81
Rot. Bonds3

About 2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol

2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 81103925) has the molecular formula C16H28BrNO2 and a molecular weight of 346.31 g/mol. Its IUPAC name is 2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID81103925
Molecular FormulaC16H28BrNO2
Molecular Weight346.31 g/mol
Exact Mass345.13
IUPAC Name2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESOC12CCCCC1CN(CC1(CBr)CCOCC1)CC2
InChIInChI=1S/C16H28BrNO2/c17-12-15(6-9-20-10-7-15)13-18-8-5-16(19)4-2-1-3-14(16)11-18/h14,19H,1-13H2
InChIKeyLDXBMDJBLMLBTL-UHFFFAOYSA-N
XLogP2.81
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.31
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 81103925) is 2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is OC12CCCCC1CN(CC1(CBr)CCOCC1)CC2.
What is the InChIKey of 2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is LDXBMDJBLMLBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28BrNO2/c17-12-15(6-9-20-10-7-15)13-18-8-5-16(19)4-2-1-3-14(16)11-18/h14,19H,1-13H2.
What are the key properties of 2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 346.31 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(bromomethyl)oxan-4-yl]methyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 81103925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).