2-(4-bromobutoxy)-1-tert-butyl-4-methylbenzene

C15H23BrO — CID 43165224

IUPAC2-(4-bromobutoxy)-1-tert-butyl-4-methylbenzene
SMILESCc1ccc(C(C)(C)C)c(OCCCCBr)c1
InChIInChI=1S/C15H23BrO/c1-12-7-8-13(15(2,3)4)14(11-12)17-10-6-5-9-16/h7-8,11H,5-6,9-10H2,1-4H3
InChIKeyYJPMVIQRGGXTBK-UHFFFAOYSA-N
MW299.25 g/mol
LogP4.85
Rot. Bonds5

About 2-(4-bromobutoxy)-1-tert-butyl-4-methylbenzene

2-(4-bromobutoxy)-1-tert-butyl-4-methylbenzene (PubChem CID 43165224) has the molecular formula C15H23BrO and a molecular weight of 299.25 g/mol. Its IUPAC name is 2-(4-bromobutoxy)-1-tert-butyl-4-methylbenzene.

Molecular Properties

Compound Name2-(4-bromobutoxy)-1-tert-butyl-4-methylbenzene
PubChem CID43165224
Molecular FormulaC15H23BrO
Molecular Weight299.25 g/mol
Exact Mass298.09
IUPAC Name2-(4-bromobutoxy)-1-tert-butyl-4-methylbenzene
SMILESCc1ccc(C(C)(C)C)c(OCCCCBr)c1
InChIInChI=1S/C15H23BrO/c1-12-7-8-13(15(2,3)4)14(11-12)17-10-6-5-9-16/h7-8,11H,5-6,9-10H2,1-4H3
InChIKeyYJPMVIQRGGXTBK-UHFFFAOYSA-N
XLogP4.85
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-2-(2-chloroethoxy)-4-methylbenzene
CID 43135637
5-(2-tert-butyl-5-methylphenoxy)-N-ethylpentan-1-amine
CID 63492667
1-(9-bromononoxy)-2-tert-butylbenzene
CID 105343207
4-(2-tert-butyl-5-methylphenoxy)butanethioamide
CID 29013024
2-azaniumylethyl-[3-(2-tert-butyl-5-methylphenoxy)propyl]azanium
CID 2299817
6-(2-tert-butyl-5-methylphenoxy)hexan-3-ol
CID 106802628
3-(2-tert-butyl-5-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 2300142
4-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]-3-methoxybenzoic acid
CID 20988325
1-tert-butyl-4-methyl-2-(3-methyl-3-phenylbutoxy)benzene
CID 126571041
2-(4-bromobutoxy)-4-methylbenzoic acid
CID 19039706
N-[2-(2-tert-butyl-5-methylphenoxy)ethyl]-2-methylpropan-1-amine
CID 55196770
3-[2-(2-tert-butyl-5-methylphenoxy)ethyl]azetidine
CID 107391583

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromobutoxy)-1-tert-butyl-4-methylbenzene?
The IUPAC name of 2-(4-bromobutoxy)-1-tert-butyl-4-methylbenzene (CID 43165224) is 2-(4-bromobutoxy)-1-tert-butyl-4-methylbenzene.
What is the SMILES notation for 2-(4-bromobutoxy)-1-tert-butyl-4-methylbenzene?
The canonical SMILES for 2-(4-bromobutoxy)-1-tert-butyl-4-methylbenzene is Cc1ccc(C(C)(C)C)c(OCCCCBr)c1.
What is the InChIKey of 2-(4-bromobutoxy)-1-tert-butyl-4-methylbenzene?
The InChIKey is YJPMVIQRGGXTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrO/c1-12-7-8-13(15(2,3)4)14(11-12)17-10-6-5-9-16/h7-8,11H,5-6,9-10H2,1-4H3.
What are the key properties of 2-(4-bromobutoxy)-1-tert-butyl-4-methylbenzene?
2-(4-bromobutoxy)-1-tert-butyl-4-methylbenzene has a molecular weight of 299.25 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobutoxy)-1-tert-butyl-4-methylbenzene is sourced from PubChem (CID 43165224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).