3-[bromo-(4-butan-2-ylphenyl)methyl]oxane

C16H23BrO — CID 63438633

IUPAC3-[bromo-(4-butan-2-ylphenyl)methyl]oxane
SMILESCCC(C)c1ccc(C(Br)C2CCCOC2)cc1
InChIInChI=1S/C16H23BrO/c1-3-12(2)13-6-8-14(9-7-13)16(17)15-5-4-10-18-11-15/h6-9,12,15-16H,3-5,10-11H2,1-2H3
InChIKeyPTLGMAZPGOHRDC-UHFFFAOYSA-N
MW311.26 g/mol
LogP5.06
Rot. Bonds4

About 3-[bromo-(4-butan-2-ylphenyl)methyl]oxane

3-[bromo-(4-butan-2-ylphenyl)methyl]oxane (PubChem CID 63438633) has the molecular formula C16H23BrO and a molecular weight of 311.26 g/mol. Its IUPAC name is 3-[bromo-(4-butan-2-ylphenyl)methyl]oxane.

Molecular Properties

Compound Name3-[bromo-(4-butan-2-ylphenyl)methyl]oxane
PubChem CID63438633
Molecular FormulaC16H23BrO
Molecular Weight311.26 g/mol
Exact Mass310.09
IUPAC Name3-[bromo-(4-butan-2-ylphenyl)methyl]oxane
SMILESCCC(C)c1ccc(C(Br)C2CCCOC2)cc1
InChIInChI=1S/C16H23BrO/c1-3-12(2)13-6-8-14(9-7-13)16(17)15-5-4-10-18-11-15/h6-9,12,15-16H,3-5,10-11H2,1-2H3
InChIKeyPTLGMAZPGOHRDC-UHFFFAOYSA-N
XLogP5.06
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.26
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[bromo-(4-butan-2-ylphenyl)methyl]oxane 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

3-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]oxane
CID 66258827
5-[bromo(oxan-3-yl)methyl]-1,3-dihydro-2-benzofuran
CID 55144249
3-pentan-3-yloxane
CID 15620798
2-(4-butan-2-ylphenoxy)-1-(oxolan-3-yl)ethanamine
CID 107664229
2-[3-bromo-3-(4-butan-2-ylphenyl)propyl]oxolane
CID 65158164
(4-ethylphenyl)-(oxan-3-yl)methanol
CID 63014910
5-[bromo(oxan-3-yl)methyl]-3,3-dimethyl-1H-indol-2-one
CID 80501162
1-(oxan-3-yl)-2-(4-propan-2-ylphenyl)ethanamine
CID 65331960
(1R)-1-[(3S)-oxan-3-yl]propan-1-amine
CID 96636720
CID 59269410
CID 59269410
N-[1-(4-fluorophenyl)propyl]oxan-3-amine
CID 63360091
3-(oxan-3-yl)pentan-2-ol
CID 107137335

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-(4-butan-2-ylphenyl)methyl]oxane?
The IUPAC name of 3-[bromo-(4-butan-2-ylphenyl)methyl]oxane (CID 63438633) is 3-[bromo-(4-butan-2-ylphenyl)methyl]oxane.
What is the SMILES notation for 3-[bromo-(4-butan-2-ylphenyl)methyl]oxane?
The canonical SMILES for 3-[bromo-(4-butan-2-ylphenyl)methyl]oxane is CCC(C)c1ccc(C(Br)C2CCCOC2)cc1.
What is the InChIKey of 3-[bromo-(4-butan-2-ylphenyl)methyl]oxane?
The InChIKey is PTLGMAZPGOHRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO/c1-3-12(2)13-6-8-14(9-7-13)16(17)15-5-4-10-18-11-15/h6-9,12,15-16H,3-5,10-11H2,1-2H3.
What are the key properties of 3-[bromo-(4-butan-2-ylphenyl)methyl]oxane?
3-[bromo-(4-butan-2-ylphenyl)methyl]oxane has a molecular weight of 311.26 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-(4-butan-2-ylphenyl)methyl]oxane is sourced from PubChem (CID 63438633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).