3-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]oxane

C17H25BrO — CID 66258827

IUPAC3-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]oxane
SMILESCCC(C)(C)c1ccc(C(Br)C2CCCOC2)cc1
InChIInChI=1S/C17H25BrO/c1-4-17(2,3)15-9-7-13(8-10-15)16(18)14-6-5-11-19-12-14/h7-10,14,16H,4-6,11-12H2,1-3H3
InChIKeyRJTXKMFGNDPNLJ-UHFFFAOYSA-N
MW325.29 g/mol
LogP5.24
Rot. Bonds4

About 3-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]oxane

3-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]oxane (PubChem CID 66258827) has the molecular formula C17H25BrO and a molecular weight of 325.29 g/mol. Its IUPAC name is 3-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]oxane.

Molecular Properties

Compound Name3-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]oxane
PubChem CID66258827
Molecular FormulaC17H25BrO
Molecular Weight325.29 g/mol
Exact Mass324.11
IUPAC Name3-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]oxane
SMILESCCC(C)(C)c1ccc(C(Br)C2CCCOC2)cc1
InChIInChI=1S/C17H25BrO/c1-4-17(2,3)15-9-7-13(8-10-15)16(18)14-6-5-11-19-12-14/h7-10,14,16H,4-6,11-12H2,1-3H3
InChIKeyRJTXKMFGNDPNLJ-UHFFFAOYSA-N
XLogP5.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.29
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-[bromo-[4-(2-methylbutan-2-yl)phenyl]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

1-[bromo(cyclobutyl)methyl]-4-(2-methylbutan-2-yl)benzene
CID 66257463
3-[bromo-(4-butan-2-ylphenyl)methyl]oxane
CID 63438633
1-[bromo(cyclobutyl)methyl]-4-tert-butylbenzene
CID 63440058
1-(4-tert-butylphenyl)-N-methyl-1-(oxan-3-yl)methanamine
CID 63012550
5-[bromo(oxan-3-yl)methyl]-1,3-dihydro-2-benzofuran
CID 55144249
1-(1-bromo-3-cyclohexylpropyl)-4-(2-methylbutan-2-yl)benzene
CID 66258438
1-[4-(2-methylbutan-2-yl)phenyl]-2-(oxolan-2-yl)ethanol
CID 66259192
2-(4-tert-butylphenyl)-1-(oxan-3-yl)ethanamine
CID 65331958
(4-ethylphenyl)-(oxan-3-yl)methanol
CID 63014910
5-[bromo(oxan-3-yl)methyl]-3,3-dimethyl-1H-indol-2-one
CID 80501162
[4-(2-methylbutan-2-yl)phenyl]-piperidin-3-ylmethanol
CID 66259760
1-(1-chloro-2-cyclopropylpropyl)-4-(2-methylbutan-2-yl)benzene
CID 83149462

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]oxane?
The IUPAC name of 3-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]oxane (CID 66258827) is 3-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]oxane.
What is the SMILES notation for 3-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]oxane?
The canonical SMILES for 3-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]oxane is CCC(C)(C)c1ccc(C(Br)C2CCCOC2)cc1.
What is the InChIKey of 3-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]oxane?
The InChIKey is RJTXKMFGNDPNLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrO/c1-4-17(2,3)15-9-7-13(8-10-15)16(18)14-6-5-11-19-12-14/h7-10,14,16H,4-6,11-12H2,1-3H3.
What are the key properties of 3-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]oxane?
3-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]oxane has a molecular weight of 325.29 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-[4-(2-methylbutan-2-yl)phenyl]methyl]oxane is sourced from PubChem (CID 66258827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).