4-[2-(bromomethyl)-3-(4-methylphenyl)propyl]oxane

C16H23BrO — CID 66041474

IUPAC4-[2-(bromomethyl)-3-(4-methylphenyl)propyl]oxane
SMILESCc1ccc(CC(CBr)CC2CCOCC2)cc1
InChIInChI=1S/C16H23BrO/c1-13-2-4-14(5-3-13)10-16(12-17)11-15-6-8-18-9-7-15/h2-5,15-16H,6-12H2,1H3
InChIKeyOYMFNHLHWBKQKK-UHFFFAOYSA-N
MW311.26 g/mol
LogP4.37
Rot. Bonds5

About 4-[2-(bromomethyl)-3-(4-methylphenyl)propyl]oxane

4-[2-(bromomethyl)-3-(4-methylphenyl)propyl]oxane (PubChem CID 66041474) has the molecular formula C16H23BrO and a molecular weight of 311.26 g/mol. Its IUPAC name is 4-[2-(bromomethyl)-3-(4-methylphenyl)propyl]oxane.

Molecular Properties

Compound Name4-[2-(bromomethyl)-3-(4-methylphenyl)propyl]oxane
PubChem CID66041474
Molecular FormulaC16H23BrO
Molecular Weight311.26 g/mol
Exact Mass310.09
IUPAC Name4-[2-(bromomethyl)-3-(4-methylphenyl)propyl]oxane
SMILESCc1ccc(CC(CBr)CC2CCOCC2)cc1
InChIInChI=1S/C16H23BrO/c1-13-2-4-14(5-3-13)10-16(12-17)11-15-6-8-18-9-7-15/h2-5,15-16H,6-12H2,1H3
InChIKeyOYMFNHLHWBKQKK-UHFFFAOYSA-N
XLogP4.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(bromomethyl)-3-(4-bromophenyl)propyl]oxane
CID 66041693
1-[2-(bromomethyl)-3-cyclopentylpropyl]-4-methoxybenzene
CID 66042501
2-[(3-methylphenyl)methyl]-3-(oxan-4-yl)propan-1-ol
CID 66057601
1-(3-bromo-2-cyclopropylpropyl)-4-methylbenzene
CID 104819629
2-[(4-chlorophenyl)methyl]-3-(oxan-4-yl)-N-propan-2-ylpropan-1-amine
CID 62515572
2-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-2,3-dihydro-1-benzofuran
CID 66363879
1-[2-(bromomethyl)-3-(4-methylphenyl)propyl]-3,5-dimethylbenzene
CID 66041072
[1-bromo-3-(4-methylphenyl)propan-2-yl]cycloheptane
CID 82946366
4-[3-bromo-2-(3-methylphenyl)propyl]oxane
CID 79423563
3-[1-bromo-2-(4-methylphenyl)ethyl]oxane
CID 63015823
1-(3,4-dimethylphenyl)-3-(oxan-4-yl)propan-2-ol
CID 62899788
1-(2-chloro-3-cyclobutylpropyl)-4-methylbenzene
CID 103166498

Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)-3-(4-methylphenyl)propyl]oxane?
The IUPAC name of 4-[2-(bromomethyl)-3-(4-methylphenyl)propyl]oxane (CID 66041474) is 4-[2-(bromomethyl)-3-(4-methylphenyl)propyl]oxane.
What is the SMILES notation for 4-[2-(bromomethyl)-3-(4-methylphenyl)propyl]oxane?
The canonical SMILES for 4-[2-(bromomethyl)-3-(4-methylphenyl)propyl]oxane is Cc1ccc(CC(CBr)CC2CCOCC2)cc1.
What is the InChIKey of 4-[2-(bromomethyl)-3-(4-methylphenyl)propyl]oxane?
The InChIKey is OYMFNHLHWBKQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrO/c1-13-2-4-14(5-3-13)10-16(12-17)11-15-6-8-18-9-7-15/h2-5,15-16H,6-12H2,1H3.
What are the key properties of 4-[2-(bromomethyl)-3-(4-methylphenyl)propyl]oxane?
4-[2-(bromomethyl)-3-(4-methylphenyl)propyl]oxane has a molecular weight of 311.26 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)-3-(4-methylphenyl)propyl]oxane is sourced from PubChem (CID 66041474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).