5-bromo-1-(chloromethyl)-2-(3,3-dimethylbutoxy)-3-methylbenzene

C14H20BrClO — CID 112621220

IUPAC5-bromo-1-(chloromethyl)-2-(3,3-dimethylbutoxy)-3-methylbenzene
SMILESCc1cc(Br)cc(CCl)c1OCCC(C)(C)C
InChIInChI=1S/C14H20BrClO/c1-10-7-12(15)8-11(9-16)13(10)17-6-5-14(2,3)4/h7-8H,5-6,9H2,1-4H3
InChIKeyMDYVGOXZEMUWIV-UHFFFAOYSA-N
MW319.67 g/mol
LogP5.31
Rot. Bonds4

About 5-bromo-1-(chloromethyl)-2-(3,3-dimethylbutoxy)-3-methylbenzene

5-bromo-1-(chloromethyl)-2-(3,3-dimethylbutoxy)-3-methylbenzene (PubChem CID 112621220) has the molecular formula C14H20BrClO and a molecular weight of 319.67 g/mol. Its IUPAC name is 5-bromo-1-(chloromethyl)-2-(3,3-dimethylbutoxy)-3-methylbenzene.

Molecular Properties

Compound Name5-bromo-1-(chloromethyl)-2-(3,3-dimethylbutoxy)-3-methylbenzene
PubChem CID112621220
Molecular FormulaC14H20BrClO
Molecular Weight319.67 g/mol
Exact Mass318.04
IUPAC Name5-bromo-1-(chloromethyl)-2-(3,3-dimethylbutoxy)-3-methylbenzene
SMILESCc1cc(Br)cc(CCl)c1OCCC(C)(C)C
InChIInChI=1S/C14H20BrClO/c1-10-7-12(15)8-11(9-16)13(10)17-6-5-14(2,3)4/h7-8H,5-6,9H2,1-4H3
InChIKeyMDYVGOXZEMUWIV-UHFFFAOYSA-N
XLogP5.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.67
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-1-(chloromethyl)-3-methyl-2-pentoxybenzene
CID 112621234
5-bromo-1-(chloromethyl)-3-methyl-2-octoxybenzene
CID 112621183
5-bromo-1-(chloromethyl)-2-[2-(2-methoxyethoxy)ethoxy]-3-methylbenzene
CID 112621295
1,3-dibromo-5-(chloromethyl)-2-(3,3-dimethylbutoxy)benzene
CID 107745345
5-bromo-1-(chloromethyl)-2-[(3,4-dimethylphenyl)methoxy]-3-methylbenzene
CID 115962338
5-bromo-1-(chloromethyl)-2-[(2,6-dichlorophenyl)methoxy]-3-methylbenzene
CID 115962273
3-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]thiophene
CID 112621217
2-[[4-bromo-2-(chloromethyl)-6-methylphenoxy]methyl]-1,3-thiazole
CID 112621287
5-bromo-2-[4-(4-bromo-2,6-dimethylphenoxy)butoxy]-1,3-dimethylbenzene
CID 58759064
5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-1-(chloromethyl)-3-methylbenzene
CID 115962301
5-bromo-1-(chloromethyl)-3-methyl-2-[(4-propan-2-ylphenyl)methoxy]benzene
CID 115962315
1-(chloromethyl)-2-(3,3-dimethylbutoxy)-3-fluorobenzene
CID 112613586

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(chloromethyl)-2-(3,3-dimethylbutoxy)-3-methylbenzene?
The IUPAC name of 5-bromo-1-(chloromethyl)-2-(3,3-dimethylbutoxy)-3-methylbenzene (CID 112621220) is 5-bromo-1-(chloromethyl)-2-(3,3-dimethylbutoxy)-3-methylbenzene.
What is the SMILES notation for 5-bromo-1-(chloromethyl)-2-(3,3-dimethylbutoxy)-3-methylbenzene?
The canonical SMILES for 5-bromo-1-(chloromethyl)-2-(3,3-dimethylbutoxy)-3-methylbenzene is Cc1cc(Br)cc(CCl)c1OCCC(C)(C)C.
What is the InChIKey of 5-bromo-1-(chloromethyl)-2-(3,3-dimethylbutoxy)-3-methylbenzene?
The InChIKey is MDYVGOXZEMUWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrClO/c1-10-7-12(15)8-11(9-16)13(10)17-6-5-14(2,3)4/h7-8H,5-6,9H2,1-4H3.
What are the key properties of 5-bromo-1-(chloromethyl)-2-(3,3-dimethylbutoxy)-3-methylbenzene?
5-bromo-1-(chloromethyl)-2-(3,3-dimethylbutoxy)-3-methylbenzene has a molecular weight of 319.67 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(chloromethyl)-2-(3,3-dimethylbutoxy)-3-methylbenzene is sourced from PubChem (CID 112621220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).