4-(2-bromobutyl)-1,2-diethoxybenzene

C14H21BrO2 — CID 82254956

IUPAC4-(2-bromobutyl)-1,2-diethoxybenzene
SMILESCCOc1ccc(CC(Br)CC)cc1OCC
InChIInChI=1S/C14H21BrO2/c1-4-12(15)9-11-7-8-13(16-5-2)14(10-11)17-6-3/h7-8,10,12H,4-6,9H2,1-3H3
InChIKeyWKYTYYMVDXNZJZ-UHFFFAOYSA-N
MW301.22 g/mol
LogP4.20
Rot. Bonds7

About 4-(2-bromobutyl)-1,2-diethoxybenzene

4-(2-bromobutyl)-1,2-diethoxybenzene (PubChem CID 82254956) has the molecular formula C14H21BrO2 and a molecular weight of 301.22 g/mol. Its IUPAC name is 4-(2-bromobutyl)-1,2-diethoxybenzene.

Molecular Properties

Compound Name4-(2-bromobutyl)-1,2-diethoxybenzene
PubChem CID82254956
Molecular FormulaC14H21BrO2
Molecular Weight301.22 g/mol
Exact Mass300.07
IUPAC Name4-(2-bromobutyl)-1,2-diethoxybenzene
SMILESCCOc1ccc(CC(Br)CC)cc1OCC
InChIInChI=1S/C14H21BrO2/c1-4-12(15)9-11-7-8-13(16-5-2)14(10-11)17-6-3/h7-8,10,12H,4-6,9H2,1-3H3
InChIKeyWKYTYYMVDXNZJZ-UHFFFAOYSA-N
XLogP4.20
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.22
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-bromobutyl)-2-ethoxyphenyl]cyclopropanecarboxamide
CID 82259351
4-(2-chlorobutyl)-2-ethoxy-1-methoxybenzene
CID 82161430
diethyl 2-[(3,4-diethoxyphenyl)methyl]propanedioate
CID 71574869
4-(3-bromo-4-methylpentyl)-1,2-diethoxybenzene
CID 64507643
1-[3-ethoxy-4-(2-methylbutoxy)phenyl]propan-2-amine
CID 62105521
(3,4-diethoxyphenyl)methylazanium
CID 7019296
1,2-diethoxy-4-propylbenzene
CID 3995471
4-(chloromethyl)-1,2-diethoxybenzene
CID 2434831
1-[3-ethoxy-4-(2-propan-2-yloxyethoxy)phenyl]propan-2-amine
CID 61483230
4-(1-bromo-2-phenylethyl)-1,2-diethoxybenzene
CID 63442286
1-(3-ethoxy-4-propoxyphenyl)propan-2-ol
CID 82161162
5-(3,4-diethoxyphenyl)-4-methylpentan-2-one
CID 83923565

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromobutyl)-1,2-diethoxybenzene?
The IUPAC name of 4-(2-bromobutyl)-1,2-diethoxybenzene (CID 82254956) is 4-(2-bromobutyl)-1,2-diethoxybenzene.
What is the SMILES notation for 4-(2-bromobutyl)-1,2-diethoxybenzene?
The canonical SMILES for 4-(2-bromobutyl)-1,2-diethoxybenzene is CCOc1ccc(CC(Br)CC)cc1OCC.
What is the InChIKey of 4-(2-bromobutyl)-1,2-diethoxybenzene?
The InChIKey is WKYTYYMVDXNZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrO2/c1-4-12(15)9-11-7-8-13(16-5-2)14(10-11)17-6-3/h7-8,10,12H,4-6,9H2,1-3H3.
What are the key properties of 4-(2-bromobutyl)-1,2-diethoxybenzene?
4-(2-bromobutyl)-1,2-diethoxybenzene has a molecular weight of 301.22 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromobutyl)-1,2-diethoxybenzene is sourced from PubChem (CID 82254956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).