(2-bromo-1-butoxyethyl)benzene

C12H17BrO — CID 30560

IUPAC(2-bromo-1-butoxyethyl)benzene
SMILESCCCCOC(CBr)c1ccccc1
InChIInChI=1S/C12H17BrO/c1-2-3-9-14-12(10-13)11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3
InChIKeyNNVKBBAQDRJHTJ-UHFFFAOYSA-N
MW257.17 g/mol
LogP3.94
Rot. Bonds6

About (2-bromo-1-butoxyethyl)benzene

(2-bromo-1-butoxyethyl)benzene (PubChem CID 30560) has the molecular formula C12H17BrO and a molecular weight of 257.17 g/mol. Its IUPAC name is (2-bromo-1-butoxyethyl)benzene.

Molecular Properties

Compound Name(2-bromo-1-butoxyethyl)benzene
PubChem CID30560
Molecular FormulaC12H17BrO
Molecular Weight257.17 g/mol
Exact Mass256.05
IUPAC Name(2-bromo-1-butoxyethyl)benzene
SMILESCCCCOC(CBr)c1ccccc1
InChIInChI=1S/C12H17BrO/c1-2-3-9-14-12(10-13)11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3
InChIKeyNNVKBBAQDRJHTJ-UHFFFAOYSA-N
XLogP3.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.17
LogP ≤ 53.94
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 (2-bromo-1-butoxyethyl)benzene with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-bromo-1-butoxyethyl)benzene?
The IUPAC name of (2-bromo-1-butoxyethyl)benzene (CID 30560) is (2-bromo-1-butoxyethyl)benzene.
What is the SMILES notation for (2-bromo-1-butoxyethyl)benzene?
The canonical SMILES for (2-bromo-1-butoxyethyl)benzene is CCCCOC(CBr)c1ccccc1.
What is the InChIKey of (2-bromo-1-butoxyethyl)benzene?
The InChIKey is NNVKBBAQDRJHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO/c1-2-3-9-14-12(10-13)11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3.
What are the key properties of (2-bromo-1-butoxyethyl)benzene?
(2-bromo-1-butoxyethyl)benzene has a molecular weight of 257.17 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-1-butoxyethyl)benzene is sourced from PubChem (CID 30560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).