1-(2-bromo-1-pentoxyethyl)-4-propan-2-ylbenzene

C16H25BrO — CID 30566

IUPAC1-(2-bromo-1-pentoxyethyl)-4-propan-2-ylbenzene
SMILESCCCCCOC(CBr)c1ccc(C(C)C)cc1
InChIInChI=1S/C16H25BrO/c1-4-5-6-11-18-16(12-17)15-9-7-14(8-10-15)13(2)3/h7-10,13,16H,4-6,11-12H2,1-3H3
InChIKeyKZITVTXPXQHLJX-UHFFFAOYSA-N
MW313.28 g/mol
LogP5.45
Rot. Bonds8

About 1-(2-bromo-1-pentoxyethyl)-4-propan-2-ylbenzene

1-(2-bromo-1-pentoxyethyl)-4-propan-2-ylbenzene (PubChem CID 30566) has the molecular formula C16H25BrO and a molecular weight of 313.28 g/mol. Its IUPAC name is 1-(2-bromo-1-pentoxyethyl)-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-(2-bromo-1-pentoxyethyl)-4-propan-2-ylbenzene
PubChem CID30566
Molecular FormulaC16H25BrO
Molecular Weight313.28 g/mol
Exact Mass312.11
IUPAC Name1-(2-bromo-1-pentoxyethyl)-4-propan-2-ylbenzene
SMILESCCCCCOC(CBr)c1ccc(C(C)C)cc1
InChIInChI=1S/C16H25BrO/c1-4-5-6-11-18-16(12-17)15-9-7-14(8-10-15)13(2)3/h7-10,13,16H,4-6,11-12H2,1-3H3
InChIKeyKZITVTXPXQHLJX-UHFFFAOYSA-N
XLogP5.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.28
LogP ≤ 55.45
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-(2-bromo-1-pentoxyethyl)-4-propan-2-ylbenzene 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 1-(2-bromo-1-pentoxyethyl)-4-propan-2-ylbenzene?
The IUPAC name of 1-(2-bromo-1-pentoxyethyl)-4-propan-2-ylbenzene (CID 30566) is 1-(2-bromo-1-pentoxyethyl)-4-propan-2-ylbenzene.
What is the SMILES notation for 1-(2-bromo-1-pentoxyethyl)-4-propan-2-ylbenzene?
The canonical SMILES for 1-(2-bromo-1-pentoxyethyl)-4-propan-2-ylbenzene is CCCCCOC(CBr)c1ccc(C(C)C)cc1.
What is the InChIKey of 1-(2-bromo-1-pentoxyethyl)-4-propan-2-ylbenzene?
The InChIKey is KZITVTXPXQHLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrO/c1-4-5-6-11-18-16(12-17)15-9-7-14(8-10-15)13(2)3/h7-10,13,16H,4-6,11-12H2,1-3H3.
What are the key properties of 1-(2-bromo-1-pentoxyethyl)-4-propan-2-ylbenzene?
1-(2-bromo-1-pentoxyethyl)-4-propan-2-ylbenzene has a molecular weight of 313.28 g/mol, XLogP of 5.45, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-1-pentoxyethyl)-4-propan-2-ylbenzene is sourced from PubChem (CID 30566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).