2-[2-(bromomethyl)-3-methylbutoxy]-1-chloro-4-methylbenzene

C13H18BrClO — CID 65012174

IUPAC2-[2-(bromomethyl)-3-methylbutoxy]-1-chloro-4-methylbenzene
SMILESCc1ccc(Cl)c(OCC(CBr)C(C)C)c1
InChIInChI=1S/C13H18BrClO/c1-9(2)11(7-14)8-16-13-6-10(3)4-5-12(13)15/h4-6,9,11H,7-8H2,1-3H3
InChIKeyVZJLDCRKOLPERV-UHFFFAOYSA-N
MW305.64 g/mol
LogP4.69
Rot. Bonds5

About 2-[2-(bromomethyl)-3-methylbutoxy]-1-chloro-4-methylbenzene

2-[2-(bromomethyl)-3-methylbutoxy]-1-chloro-4-methylbenzene (PubChem CID 65012174) has the molecular formula C13H18BrClO and a molecular weight of 305.64 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-3-methylbutoxy]-1-chloro-4-methylbenzene.

Molecular Properties

Compound Name2-[2-(bromomethyl)-3-methylbutoxy]-1-chloro-4-methylbenzene
PubChem CID65012174
Molecular FormulaC13H18BrClO
Molecular Weight305.64 g/mol
Exact Mass304.02
IUPAC Name2-[2-(bromomethyl)-3-methylbutoxy]-1-chloro-4-methylbenzene
SMILESCc1ccc(Cl)c(OCC(CBr)C(C)C)c1
InChIInChI=1S/C13H18BrClO/c1-9(2)11(7-14)8-16-13-6-10(3)4-5-12(13)15/h4-6,9,11H,7-8H2,1-3H3
InChIKeyVZJLDCRKOLPERV-UHFFFAOYSA-N
XLogP4.69
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.64
LogP ≤ 54.69
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-bromo-2-[2-(bromomethyl)-3-methylbutoxy]-1-chlorobenzene
CID 65011888
2-[2-(bromomethyl)pentoxy]-1-chloro-4-methylbenzene
CID 65011222
2-[2-(bromomethyl)-3-methylbutoxy]-1,3-dichlorobenzene
CID 65011768
4-bromo-2-[2-(bromomethyl)-3-methylbutoxy]-1-methylbenzene
CID 107283654
1-[2-(bromomethyl)butoxy]-2-chloro-4-methylbenzene
CID 64995229
1-[2-(bromomethyl)-3-methylbutoxy]-2-ethoxybenzene
CID 65011814
2-[(5-bromo-2-chlorophenoxy)methyl]-3-methylbutane-1-sulfonamide
CID 65012378
2-[2-(bromomethyl)-3-methylbutoxy]-1,4-difluorobenzene
CID 65011718
N-[2-(2-chloro-5-methylphenoxy)ethyl]-3-methylbutan-1-amine
CID 62599104
2-bromo-1-(3-bromo-2-methylpropoxy)-4-methylbenzene
CID 64996070
2-(2-chloro-5-methylphenoxy)-1-(4-fluorophenyl)ethanol
CID 112813692
(2R)-1-(2,5-dichlorophenoxy)propan-2-ol
CID 106933028

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-3-methylbutoxy]-1-chloro-4-methylbenzene?
The IUPAC name of 2-[2-(bromomethyl)-3-methylbutoxy]-1-chloro-4-methylbenzene (CID 65012174) is 2-[2-(bromomethyl)-3-methylbutoxy]-1-chloro-4-methylbenzene.
What is the SMILES notation for 2-[2-(bromomethyl)-3-methylbutoxy]-1-chloro-4-methylbenzene?
The canonical SMILES for 2-[2-(bromomethyl)-3-methylbutoxy]-1-chloro-4-methylbenzene is Cc1ccc(Cl)c(OCC(CBr)C(C)C)c1.
What is the InChIKey of 2-[2-(bromomethyl)-3-methylbutoxy]-1-chloro-4-methylbenzene?
The InChIKey is VZJLDCRKOLPERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrClO/c1-9(2)11(7-14)8-16-13-6-10(3)4-5-12(13)15/h4-6,9,11H,7-8H2,1-3H3.
What are the key properties of 2-[2-(bromomethyl)-3-methylbutoxy]-1-chloro-4-methylbenzene?
2-[2-(bromomethyl)-3-methylbutoxy]-1-chloro-4-methylbenzene has a molecular weight of 305.64 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-3-methylbutoxy]-1-chloro-4-methylbenzene is sourced from PubChem (CID 65012174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).