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

C15H21BrO — CID 79423563

IUPAC4-[3-bromo-2-(3-methylphenyl)propyl]oxane
SMILESCc1cccc(C(CBr)CC2CCOCC2)c1
InChIInChI=1S/C15H21BrO/c1-12-3-2-4-14(9-12)15(11-16)10-13-5-7-17-8-6-13/h2-4,9,13,15H,5-8,10-11H2,1H3
InChIKeyMLXVPQJMXZLYST-UHFFFAOYSA-N
MW297.24 g/mol
LogP4.29
Rot. Bonds4

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

4-[3-bromo-2-(3-methylphenyl)propyl]oxane (PubChem CID 79423563) has the molecular formula C15H21BrO and a molecular weight of 297.24 g/mol. Its IUPAC name is 4-[3-bromo-2-(3-methylphenyl)propyl]oxane.

Molecular Properties

Compound Name4-[3-bromo-2-(3-methylphenyl)propyl]oxane
PubChem CID79423563
Molecular FormulaC15H21BrO
Molecular Weight297.24 g/mol
Exact Mass296.08
IUPAC Name4-[3-bromo-2-(3-methylphenyl)propyl]oxane
SMILESCc1cccc(C(CBr)CC2CCOCC2)c1
InChIInChI=1S/C15H21BrO/c1-12-3-2-4-14(9-12)15(11-16)10-13-5-7-17-8-6-13/h2-4,9,13,15H,5-8,10-11H2,1H3
InChIKeyMLXVPQJMXZLYST-UHFFFAOYSA-N
XLogP4.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 54.29
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

N-(2-methoxyethyl)-2-(3-methylphenyl)-3-(oxan-4-yl)propan-1-amine
CID 79422692
4-[3-bromo-2-(4-bromophenyl)propyl]oxane
CID 79435273
1-(3-methylphenyl)-2-[1-(oxan-4-yl)propan-2-ylamino]ethanol
CID 75515421
2-(3-chlorophenyl)-N-methyl-3-(oxan-4-yl)propan-1-amine
CID 79442884
4-[3-bromo-2-(2-fluorophenyl)propyl]oxane
CID 79455156
N-[2-(3-bromophenyl)-3-(oxan-4-yl)propyl]cyclopropanamine
CID 79442605
2-[(3-methylphenyl)methyl]-3-(oxan-4-yl)propan-1-ol
CID 66057601
(3-methylphenyl)-(oxolan-3-yl)methanamine
CID 63564750
4-[3-bromo-2-(bromomethyl)-2-(3-methylphenyl)propyl]oxane
CID 79456065
N-[2-(3-methylphenyl)-2-(oxan-4-ylmethoxy)ethyl]propan-2-amine
CID 62383877
4-[2-(bromomethyl)-3-(4-methylphenyl)propyl]oxane
CID 66041474
2-(dimethylamino)-N-methyl-2-(3-methylphenyl)-N-[2-(oxan-4-yl)ethyl]acetamide
CID 72885539

Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-2-(3-methylphenyl)propyl]oxane?
The IUPAC name of 4-[3-bromo-2-(3-methylphenyl)propyl]oxane (CID 79423563) is 4-[3-bromo-2-(3-methylphenyl)propyl]oxane.
What is the SMILES notation for 4-[3-bromo-2-(3-methylphenyl)propyl]oxane?
The canonical SMILES for 4-[3-bromo-2-(3-methylphenyl)propyl]oxane is Cc1cccc(C(CBr)CC2CCOCC2)c1.
What is the InChIKey of 4-[3-bromo-2-(3-methylphenyl)propyl]oxane?
The InChIKey is MLXVPQJMXZLYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrO/c1-12-3-2-4-14(9-12)15(11-16)10-13-5-7-17-8-6-13/h2-4,9,13,15H,5-8,10-11H2,1H3.
What are the key properties of 4-[3-bromo-2-(3-methylphenyl)propyl]oxane?
4-[3-bromo-2-(3-methylphenyl)propyl]oxane has a molecular weight of 297.24 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-2-(3-methylphenyl)propyl]oxane is sourced from PubChem (CID 79423563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).