2-[bromo-(3,4-dimethylphenyl)methyl]oxane

C14H19BrO — CID 62212675

IUPAC2-[bromo-(3,4-dimethylphenyl)methyl]oxane
SMILESCc1ccc(C(Br)C2CCCCO2)cc1C
InChIInChI=1S/C14H19BrO/c1-10-6-7-12(9-11(10)2)14(15)13-5-3-4-8-16-13/h6-7,9,13-14H,3-5,8H2,1-2H3
InChIKeyPTJUUHDCCCDGQP-UHFFFAOYSA-N
MW283.21 g/mol
LogP4.31
Rot. Bonds2

About 2-[bromo-(3,4-dimethylphenyl)methyl]oxane

2-[bromo-(3,4-dimethylphenyl)methyl]oxane (PubChem CID 62212675) has the molecular formula C14H19BrO and a molecular weight of 283.21 g/mol. Its IUPAC name is 2-[bromo-(3,4-dimethylphenyl)methyl]oxane.

Molecular Properties

Compound Name2-[bromo-(3,4-dimethylphenyl)methyl]oxane
PubChem CID62212675
Molecular FormulaC14H19BrO
Molecular Weight283.21 g/mol
Exact Mass282.06
IUPAC Name2-[bromo-(3,4-dimethylphenyl)methyl]oxane
SMILESCc1ccc(C(Br)C2CCCCO2)cc1C
InChIInChI=1S/C14H19BrO/c1-10-6-7-12(9-11(10)2)14(15)13-5-3-4-8-16-13/h6-7,9,13-14H,3-5,8H2,1-2H3
InChIKeyPTJUUHDCCCDGQP-UHFFFAOYSA-N
XLogP4.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(3,4-dimethylphenyl)methyl]oxane?
The IUPAC name of 2-[bromo-(3,4-dimethylphenyl)methyl]oxane (CID 62212675) is 2-[bromo-(3,4-dimethylphenyl)methyl]oxane.
What is the SMILES notation for 2-[bromo-(3,4-dimethylphenyl)methyl]oxane?
The canonical SMILES for 2-[bromo-(3,4-dimethylphenyl)methyl]oxane is Cc1ccc(C(Br)C2CCCCO2)cc1C.
What is the InChIKey of 2-[bromo-(3,4-dimethylphenyl)methyl]oxane?
The InChIKey is PTJUUHDCCCDGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO/c1-10-6-7-12(9-11(10)2)14(15)13-5-3-4-8-16-13/h6-7,9,13-14H,3-5,8H2,1-2H3.
What are the key properties of 2-[bromo-(3,4-dimethylphenyl)methyl]oxane?
2-[bromo-(3,4-dimethylphenyl)methyl]oxane has a molecular weight of 283.21 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(3,4-dimethylphenyl)methyl]oxane is sourced from PubChem (CID 62212675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).