4-[[[2-(bromomethyl)-2-propylpentyl]-methylamino]methyl]oxan-4-ol

C16H32BrNO2 — CID 114952430

IUPAC4-[[[2-(bromomethyl)-2-propylpentyl]-methylamino]methyl]oxan-4-ol
SMILESCCCC(CBr)(CCC)CN(C)CC1(O)CCOCC1
InChIInChI=1S/C16H32BrNO2/c1-4-6-15(12-17,7-5-2)13-18(3)14-16(19)8-10-20-11-9-16/h19H,4-14H2,1-3H3
InChIKeyABQOSVCTSJDKRY-UHFFFAOYSA-N
MW350.34 g/mol
LogP3.44
Rot. Bonds9

About 4-[[[2-(bromomethyl)-2-propylpentyl]-methylamino]methyl]oxan-4-ol

4-[[[2-(bromomethyl)-2-propylpentyl]-methylamino]methyl]oxan-4-ol (PubChem CID 114952430) has the molecular formula C16H32BrNO2 and a molecular weight of 350.34 g/mol. Its IUPAC name is 4-[[[2-(bromomethyl)-2-propylpentyl]-methylamino]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[[2-(bromomethyl)-2-propylpentyl]-methylamino]methyl]oxan-4-ol
PubChem CID114952430
Molecular FormulaC16H32BrNO2
Molecular Weight350.34 g/mol
Exact Mass349.16
IUPAC Name4-[[[2-(bromomethyl)-2-propylpentyl]-methylamino]methyl]oxan-4-ol
SMILESCCCC(CBr)(CCC)CN(C)CC1(O)CCOCC1
InChIInChI=1S/C16H32BrNO2/c1-4-6-15(12-17,7-5-2)13-18(3)14-16(19)8-10-20-11-9-16/h19H,4-14H2,1-3H3
InChIKeyABQOSVCTSJDKRY-UHFFFAOYSA-N
XLogP3.44
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[[[2-(bromomethyl)-2-propylpentyl]-methylamino]methyl]oxan-4-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 4-[[[2-(bromomethyl)-2-propylpentyl]-methylamino]methyl]oxan-4-ol?
The IUPAC name of 4-[[[2-(bromomethyl)-2-propylpentyl]-methylamino]methyl]oxan-4-ol (CID 114952430) is 4-[[[2-(bromomethyl)-2-propylpentyl]-methylamino]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[[2-(bromomethyl)-2-propylpentyl]-methylamino]methyl]oxan-4-ol?
The canonical SMILES for 4-[[[2-(bromomethyl)-2-propylpentyl]-methylamino]methyl]oxan-4-ol is CCCC(CBr)(CCC)CN(C)CC1(O)CCOCC1.
What is the InChIKey of 4-[[[2-(bromomethyl)-2-propylpentyl]-methylamino]methyl]oxan-4-ol?
The InChIKey is ABQOSVCTSJDKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32BrNO2/c1-4-6-15(12-17,7-5-2)13-18(3)14-16(19)8-10-20-11-9-16/h19H,4-14H2,1-3H3.
What are the key properties of 4-[[[2-(bromomethyl)-2-propylpentyl]-methylamino]methyl]oxan-4-ol?
4-[[[2-(bromomethyl)-2-propylpentyl]-methylamino]methyl]oxan-4-ol has a molecular weight of 350.34 g/mol, XLogP of 3.44, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(bromomethyl)-2-propylpentyl]-methylamino]methyl]oxan-4-ol is sourced from PubChem (CID 114952430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).