1-(3-bromopropoxy)-2-tert-butyl-4-methoxybenzene

C14H21BrO2 — CID 43135423

IUPAC1-(3-bromopropoxy)-2-tert-butyl-4-methoxybenzene
SMILESCOc1ccc(OCCCBr)c(C(C)(C)C)c1
InChIInChI=1S/C14H21BrO2/c1-14(2,3)12-10-11(16-4)6-7-13(12)17-9-5-8-15/h6-7,10H,5,8-9H2,1-4H3
InChIKeySUUHLAIRGRMYNH-UHFFFAOYSA-N
MW301.22 g/mol
LogP4.16
Rot. Bonds5

About 1-(3-bromopropoxy)-2-tert-butyl-4-methoxybenzene

1-(3-bromopropoxy)-2-tert-butyl-4-methoxybenzene (PubChem CID 43135423) has the molecular formula C14H21BrO2 and a molecular weight of 301.22 g/mol. Its IUPAC name is 1-(3-bromopropoxy)-2-tert-butyl-4-methoxybenzene.

Molecular Properties

Compound Name1-(3-bromopropoxy)-2-tert-butyl-4-methoxybenzene
PubChem CID43135423
Molecular FormulaC14H21BrO2
Molecular Weight301.22 g/mol
Exact Mass300.07
IUPAC Name1-(3-bromopropoxy)-2-tert-butyl-4-methoxybenzene
SMILESCOc1ccc(OCCCBr)c(C(C)(C)C)c1
InChIInChI=1S/C14H21BrO2/c1-14(2,3)12-10-11(16-4)6-7-13(12)17-9-5-8-15/h6-7,10H,5,8-9H2,1-4H3
InChIKeySUUHLAIRGRMYNH-UHFFFAOYSA-N
XLogP4.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(3-bromopropoxy)-2,4-dimethoxybenzene
CID 119089808
5-(2-tert-butyl-4-methoxyphenoxy)-2,2-dimethylpentan-1-amine
CID 65256212
5-(2-tert-butyl-4-methoxyphenoxy)-2,2-dimethylpentanenitrile
CID 65257858
3-(2-tert-butyl-4-methoxyphenoxy)propanoic acid
CID 16771116
1-amino-4-(2-tert-butyl-4-methoxyphenoxy)butan-2-ol
CID 64812535
2-amino-4-(2-tert-butyl-4-methoxyphenoxy)butan-1-ol
CID 64805134
1-[[1-(bromomethyl)cyclobutyl]methoxy]-2-tert-butyl-4-methoxybenzene
CID 65007893
1-(2-tert-butyl-4-methoxyphenoxy)butan-2-ol
CID 60879729
2-amino-4-(2-tert-butyl-4-methoxyphenoxy)butanoic acid
CID 63039139
2-[2-(2-tert-butyl-4-methoxyphenoxy)ethoxy]-5-chlorobenzaldehyde
CID 22687213
(2-tert-butyl-4-methoxyphenoxy)-dichlorophosphane
CID 15051117
4-[2-(2-tert-butyl-4-methoxyphenoxy)ethoxy]-3-ethoxybenzoic acid
CID 20988478

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropoxy)-2-tert-butyl-4-methoxybenzene?
The IUPAC name of 1-(3-bromopropoxy)-2-tert-butyl-4-methoxybenzene (CID 43135423) is 1-(3-bromopropoxy)-2-tert-butyl-4-methoxybenzene.
What is the SMILES notation for 1-(3-bromopropoxy)-2-tert-butyl-4-methoxybenzene?
The canonical SMILES for 1-(3-bromopropoxy)-2-tert-butyl-4-methoxybenzene is COc1ccc(OCCCBr)c(C(C)(C)C)c1.
What is the InChIKey of 1-(3-bromopropoxy)-2-tert-butyl-4-methoxybenzene?
The InChIKey is SUUHLAIRGRMYNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO2/c1-14(2,3)12-10-11(16-4)6-7-13(12)17-9-5-8-15/h6-7,10H,5,8-9H2,1-4H3.
What are the key properties of 1-(3-bromopropoxy)-2-tert-butyl-4-methoxybenzene?
1-(3-bromopropoxy)-2-tert-butyl-4-methoxybenzene has a molecular weight of 301.22 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropoxy)-2-tert-butyl-4-methoxybenzene is sourced from PubChem (CID 43135423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).