1-(1-bromoethoxy)butane

C6H13BrO — CID 20981439

IUPAC1-(1-bromoethoxy)butane
SMILESCCCCOC(C)Br
InChIInChI=1S/C6H13BrO/c1-3-4-5-8-6(2)7/h6H,3-5H2,1-2H3
InChIKeyXFECWFXPXQQFOB-UHFFFAOYSA-N
MW181.07 g/mol
LogP2.54
Rot. Bonds4

About 1-(1-bromoethoxy)butane

1-(1-bromoethoxy)butane (PubChem CID 20981439) has the molecular formula C6H13BrO and a molecular weight of 181.07 g/mol. Its IUPAC name is 1-(1-bromoethoxy)butane.

Molecular Properties

Compound Name1-(1-bromoethoxy)butane
PubChem CID20981439
Molecular FormulaC6H13BrO
Molecular Weight181.07 g/mol
Exact Mass180.01
IUPAC Name1-(1-bromoethoxy)butane
SMILESCCCCOC(C)Br
InChIInChI=1S/C6H13BrO/c1-3-4-5-8-6(2)7/h6H,3-5H2,1-2H3
InChIKeyXFECWFXPXQQFOB-UHFFFAOYSA-N
XLogP2.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.07
LogP ≤ 52.54
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'}

Analyze 1-(1-bromoethoxy)butane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-Bromoethyl ethyl ether
CID 61141
1-Bromo-4-methoxybutane
CID 521168
1-Bromo-3-ethoxypropane
CID 260493
1-Bromo-3-methoxypropane
CID 524551
1-Bromo-4-ethoxybutane
CID 6427573
Ethane, 1,2-dibromo-1-ethoxy-
CID 102915
1-(2-Bromoethoxy)propane
CID 2734184
2-(2-Bromoethoxy)propane
CID 3830823
2-Bromo-1-methoxypropane
CID 524034
2-Butoxyethyl bromide
CID 138761
1-(2-Bromoethoxy)-2-methylpropane
CID 15752578
2-Bromo-1-ethoxypropane
CID 21312777

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromoethoxy)butane?
The IUPAC name of 1-(1-bromoethoxy)butane (CID 20981439) is 1-(1-bromoethoxy)butane.
What is the SMILES notation for 1-(1-bromoethoxy)butane?
The canonical SMILES for 1-(1-bromoethoxy)butane is CCCCOC(C)Br.
What is the InChIKey of 1-(1-bromoethoxy)butane?
The InChIKey is XFECWFXPXQQFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13BrO/c1-3-4-5-8-6(2)7/h6H,3-5H2,1-2H3.
What are the key properties of 1-(1-bromoethoxy)butane?
1-(1-bromoethoxy)butane has a molecular weight of 181.07 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromoethoxy)butane is sourced from PubChem (CID 20981439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).