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

C16H30BrNO — CID 81102920

IUPAC2-[2-(bromomethyl)-2-ethylbutyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCCC(CC)(CBr)CN1CCC2(O)CCCCC2C1
InChIInChI=1S/C16H30BrNO/c1-3-15(4-2,12-17)13-18-10-9-16(19)8-6-5-7-14(16)11-18/h14,19H,3-13H2,1-2H3
InChIKeyNNKSFGMQCXWCCY-UHFFFAOYSA-N
MW332.33 g/mol
LogP3.81
Rot. Bonds5

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

2-[2-(bromomethyl)-2-ethylbutyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (PubChem CID 81102920) has the molecular formula C16H30BrNO and a molecular weight of 332.33 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-2-ethylbutyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.

Molecular Properties

Compound Name2-[2-(bromomethyl)-2-ethylbutyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
PubChem CID81102920
Molecular FormulaC16H30BrNO
Molecular Weight332.33 g/mol
Exact Mass331.15
IUPAC Name2-[2-(bromomethyl)-2-ethylbutyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol
SMILESCCC(CC)(CBr)CN1CCC2(O)CCCCC2C1
InChIInChI=1S/C16H30BrNO/c1-3-15(4-2,12-17)13-18-10-9-16(19)8-6-5-7-14(16)11-18/h14,19H,3-13H2,1-2H3
InChIKeyNNKSFGMQCXWCCY-UHFFFAOYSA-N
XLogP3.81
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[2-(bromomethyl)-2-ethylbutyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-2-ethylbutyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The IUPAC name of 2-[2-(bromomethyl)-2-ethylbutyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol (CID 81102920) is 2-[2-(bromomethyl)-2-ethylbutyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol.
What is the SMILES notation for 2-[2-(bromomethyl)-2-ethylbutyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The canonical SMILES for 2-[2-(bromomethyl)-2-ethylbutyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is CCC(CC)(CBr)CN1CCC2(O)CCCCC2C1.
What is the InChIKey of 2-[2-(bromomethyl)-2-ethylbutyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
The InChIKey is NNKSFGMQCXWCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30BrNO/c1-3-15(4-2,12-17)13-18-10-9-16(19)8-6-5-7-14(16)11-18/h14,19H,3-13H2,1-2H3.
What are the key properties of 2-[2-(bromomethyl)-2-ethylbutyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol?
2-[2-(bromomethyl)-2-ethylbutyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol has a molecular weight of 332.33 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-2-ethylbutyl]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-ol is sourced from PubChem (CID 81102920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).