3-(bromomethyl)-1-(2-methylpropoxy)hexane

C11H23BrO — CID 106459617

IUPAC3-(bromomethyl)-1-(2-methylpropoxy)hexane
SMILESCCCC(CBr)CCOCC(C)C
InChIInChI=1S/C11H23BrO/c1-4-5-11(8-12)6-7-13-9-10(2)3/h10-11H,4-9H2,1-3H3
InChIKeyGNOBJZCTQUZMKO-UHFFFAOYSA-N
MW251.21 g/mol
LogP3.86
Rot. Bonds8

About 3-(bromomethyl)-1-(2-methylpropoxy)hexane

3-(bromomethyl)-1-(2-methylpropoxy)hexane (PubChem CID 106459617) has the molecular formula C11H23BrO and a molecular weight of 251.21 g/mol. Its IUPAC name is 3-(bromomethyl)-1-(2-methylpropoxy)hexane.

Molecular Properties

Compound Name3-(bromomethyl)-1-(2-methylpropoxy)hexane
PubChem CID106459617
Molecular FormulaC11H23BrO
Molecular Weight251.21 g/mol
Exact Mass250.09
IUPAC Name3-(bromomethyl)-1-(2-methylpropoxy)hexane
SMILESCCCC(CBr)CCOCC(C)C
InChIInChI=1S/C11H23BrO/c1-4-5-11(8-12)6-7-13-9-10(2)3/h10-11H,4-9H2,1-3H3
InChIKeyGNOBJZCTQUZMKO-UHFFFAOYSA-N
XLogP3.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-(bromomethyl)-1-(2-methylpropoxy)hexane 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-bromo-2-(2-methoxyethoxymethyl)pentane
CID 65011102
3-(bromomethyl)-4-methyl-1-(2-methylpropoxy)pentane
CID 106459621
1-bromo-2-(3-methoxypropoxymethyl)pentane
CID 65010988
3-(bromomethyl)hexoxymethylbenzene
CID 130537467
3-methyl-1-[2-(2-methylpropoxy)ethoxy]butane
CID 90326526
4-(bromomethyl)octane
CID 24880888
azane;4-(bromomethyl)octane
CID 88699989
N-methyl-1-[2-(2-methylpropoxy)ethoxy]pentan-2-amine
CID 106447296
3,3-bis(bromomethyl)-1-(2-methylpropoxy)hexane
CID 106459822
N,4-dimethyl-2-[2-(2-methylpropoxy)ethyl]pentan-1-amine
CID 106456556
3-methyl-1-[3-(2-methylpropoxy)propoxy]butane
CID 171414218
4-(bromomethyl)tridecane
CID 66049847

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-1-(2-methylpropoxy)hexane?
The IUPAC name of 3-(bromomethyl)-1-(2-methylpropoxy)hexane (CID 106459617) is 3-(bromomethyl)-1-(2-methylpropoxy)hexane.
What is the SMILES notation for 3-(bromomethyl)-1-(2-methylpropoxy)hexane?
The canonical SMILES for 3-(bromomethyl)-1-(2-methylpropoxy)hexane is CCCC(CBr)CCOCC(C)C.
What is the InChIKey of 3-(bromomethyl)-1-(2-methylpropoxy)hexane?
The InChIKey is GNOBJZCTQUZMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23BrO/c1-4-5-11(8-12)6-7-13-9-10(2)3/h10-11H,4-9H2,1-3H3.
What are the key properties of 3-(bromomethyl)-1-(2-methylpropoxy)hexane?
3-(bromomethyl)-1-(2-methylpropoxy)hexane has a molecular weight of 251.21 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-1-(2-methylpropoxy)hexane is sourced from PubChem (CID 106459617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).