4-bromo-1,2-dibutoxybenzene

C14H21BrO2 — CID 10870333

IUPAC4-bromo-1,2-dibutoxybenzene
SMILESCCCCOc1ccc(Br)cc1OCCCC
InChIInChI=1S/C14H21BrO2/c1-3-5-9-16-13-8-7-12(15)11-14(13)17-10-6-4-2/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyKOOJRSSGMYRREA-UHFFFAOYSA-N
MW301.22 g/mol
LogP4.81
Rot. Bonds8

About 4-bromo-1,2-dibutoxybenzene

4-bromo-1,2-dibutoxybenzene (PubChem CID 10870333) has the molecular formula C14H21BrO2 and a molecular weight of 301.22 g/mol. Its IUPAC name is 4-bromo-1,2-dibutoxybenzene.

Molecular Properties

Compound Name4-bromo-1,2-dibutoxybenzene
PubChem CID10870333
Molecular FormulaC14H21BrO2
Molecular Weight301.22 g/mol
Exact Mass300.07
IUPAC Name4-bromo-1,2-dibutoxybenzene
SMILESCCCCOc1ccc(Br)cc1OCCCC
InChIInChI=1S/C14H21BrO2/c1-3-5-9-16-13-8-7-12(15)11-14(13)17-10-6-4-2/h7-8,11H,3-6,9-10H2,1-2H3
InChIKeyKOOJRSSGMYRREA-UHFFFAOYSA-N
XLogP4.81
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 69260452
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CID 101293515
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CID 101293529
4-bromo-2-hexoxy-1-methylbenzene
CID 59244054
6-bromo-1-(6-bromo-2-butoxynaphthalen-1-yl)-2-butoxynaphthalene
CID 86206500
5-bromo-2-hexoxyaniline
CID 28994958
4-bromo-2-(2-butoxyethoxy)-1-fluorobenzene
CID 115919154
1-(4-bromo-2-pentoxyphenyl)ethanone
CID 82972299
4-bromo-1-(3-bromopropoxy)-2-(3-chloropropoxy)benzene
CID 134282701
1-(4-bromo-2-octoxyphenyl)ethanol
CID 102948186
N-[(5-bromo-2-butoxyphenyl)methyl]propan-1-amine
CID 43277546
(1S)-1-(5-bromo-2-nonoxyphenyl)ethanol
CID 78944591

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,2-dibutoxybenzene?
The IUPAC name of 4-bromo-1,2-dibutoxybenzene (CID 10870333) is 4-bromo-1,2-dibutoxybenzene.
What is the SMILES notation for 4-bromo-1,2-dibutoxybenzene?
The canonical SMILES for 4-bromo-1,2-dibutoxybenzene is CCCCOc1ccc(Br)cc1OCCCC.
What is the InChIKey of 4-bromo-1,2-dibutoxybenzene?
The InChIKey is KOOJRSSGMYRREA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO2/c1-3-5-9-16-13-8-7-12(15)11-14(13)17-10-6-4-2/h7-8,11H,3-6,9-10H2,1-2H3.
What are the key properties of 4-bromo-1,2-dibutoxybenzene?
4-bromo-1,2-dibutoxybenzene has a molecular weight of 301.22 g/mol, XLogP of 4.81, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,2-dibutoxybenzene is sourced from PubChem (CID 10870333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).