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

C14H19BrO — CID 79762725

IUPAC3-[bromo-(3,4-dimethylphenyl)methyl]-2-methyloxolane
SMILESCc1ccc(C(Br)C2CCOC2C)cc1C
InChIInChI=1S/C14H19BrO/c1-9-4-5-12(8-10(9)2)14(15)13-6-7-16-11(13)3/h4-5,8,11,13-14H,6-7H2,1-3H3
InChIKeyLLYKVRDBYLUXLD-UHFFFAOYSA-N
MW283.21 g/mol
LogP4.16
Rot. Bonds2

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

3-[bromo-(3,4-dimethylphenyl)methyl]-2-methyloxolane (PubChem CID 79762725) has the molecular formula C14H19BrO and a molecular weight of 283.21 g/mol. Its IUPAC name is 3-[bromo-(3,4-dimethylphenyl)methyl]-2-methyloxolane.

Molecular Properties

Compound Name3-[bromo-(3,4-dimethylphenyl)methyl]-2-methyloxolane
PubChem CID79762725
Molecular FormulaC14H19BrO
Molecular Weight283.21 g/mol
Exact Mass282.06
IUPAC Name3-[bromo-(3,4-dimethylphenyl)methyl]-2-methyloxolane
SMILESCc1ccc(C(Br)C2CCOC2C)cc1C
InChIInChI=1S/C14H19BrO/c1-9-4-5-12(8-10(9)2)14(15)13-6-7-16-11(13)3/h4-5,8,11,13-14H,6-7H2,1-3H3
InChIKeyLLYKVRDBYLUXLD-UHFFFAOYSA-N
XLogP4.16
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 ≤ 54.16
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

3-[bromo-(4-tert-butylphenyl)methyl]-2-methyloxolane
CID 79763525
7-[bromo-(2-methyloxolan-3-yl)methyl]-3-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 79763081
2-[bromo-(2-methyloxolan-3-yl)methyl]dibenzofuran
CID 79755929
5-[bromo-(2-methyloxolan-3-yl)methyl]-2,2-dimethyl-3H-1-benzofuran
CID 79763080
2-[bromo-(3,4-dimethylphenyl)methyl]oxane
CID 62212675
3-[bromo-(4-ethoxyphenyl)methyl]-2-methyloxolane
CID 79763438
3-[1-chloro-2-(3,4-dimethylphenyl)ethyl]-2-methyloxolane
CID 79763278
3-[1-bromo-2-(2,5-dimethylphenyl)ethyl]-2-methyloxolane
CID 79762752
3-[bromo-(2,5-dimethylthiophen-3-yl)methyl]-2-methyloxolane
CID 79762730
N-[(4-methoxy-3-methylphenyl)-(2-methyloxolan-3-yl)methyl]propan-1-amine
CID 79759239
3-[chloro-(4-methylphenyl)methyl]-2-methyloxolane
CID 79762541
(3,5-dimethylphenyl)-(2-methyloxolan-3-yl)methanamine
CID 115797335

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-(3,4-dimethylphenyl)methyl]-2-methyloxolane?
The IUPAC name of 3-[bromo-(3,4-dimethylphenyl)methyl]-2-methyloxolane (CID 79762725) is 3-[bromo-(3,4-dimethylphenyl)methyl]-2-methyloxolane.
What is the SMILES notation for 3-[bromo-(3,4-dimethylphenyl)methyl]-2-methyloxolane?
The canonical SMILES for 3-[bromo-(3,4-dimethylphenyl)methyl]-2-methyloxolane is Cc1ccc(C(Br)C2CCOC2C)cc1C.
What is the InChIKey of 3-[bromo-(3,4-dimethylphenyl)methyl]-2-methyloxolane?
The InChIKey is LLYKVRDBYLUXLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO/c1-9-4-5-12(8-10(9)2)14(15)13-6-7-16-11(13)3/h4-5,8,11,13-14H,6-7H2,1-3H3.
What are the key properties of 3-[bromo-(3,4-dimethylphenyl)methyl]-2-methyloxolane?
3-[bromo-(3,4-dimethylphenyl)methyl]-2-methyloxolane has a molecular weight of 283.21 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-(3,4-dimethylphenyl)methyl]-2-methyloxolane is sourced from PubChem (CID 79762725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).