1-(2-bromoethyl)-3-phenyl-2-propan-2-yloxybenzene

C17H19BrO — CID 175251474

IUPAC1-(2-bromoethyl)-3-phenyl-2-propan-2-yloxybenzene
SMILESCC(C)Oc1c(CCBr)cccc1-c1ccccc1
InChIInChI=1S/C17H19BrO/c1-13(2)19-17-15(11-12-18)9-6-10-16(17)14-7-4-3-5-8-14/h3-10,13H,11-12H2,1-2H3
InChIKeyPNDBJWRAGNAPIM-UHFFFAOYSA-N
MW319.24 g/mol
LogP5.08
Rot. Bonds5

About 1-(2-bromoethyl)-3-phenyl-2-propan-2-yloxybenzene

1-(2-bromoethyl)-3-phenyl-2-propan-2-yloxybenzene (PubChem CID 175251474) has the molecular formula C17H19BrO and a molecular weight of 319.24 g/mol. Its IUPAC name is 1-(2-bromoethyl)-3-phenyl-2-propan-2-yloxybenzene.

Molecular Properties

Compound Name1-(2-bromoethyl)-3-phenyl-2-propan-2-yloxybenzene
PubChem CID175251474
Molecular FormulaC17H19BrO
Molecular Weight319.24 g/mol
Exact Mass318.06
IUPAC Name1-(2-bromoethyl)-3-phenyl-2-propan-2-yloxybenzene
SMILESCC(C)Oc1c(CCBr)cccc1-c1ccccc1
InChIInChI=1S/C17H19BrO/c1-13(2)19-17-15(11-12-18)9-6-10-16(17)14-7-4-3-5-8-14/h3-10,13H,11-12H2,1-2H3
InChIKeyPNDBJWRAGNAPIM-UHFFFAOYSA-N
XLogP5.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.24
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-3-phenyl-2-propan-2-yloxybenzene?
The IUPAC name of 1-(2-bromoethyl)-3-phenyl-2-propan-2-yloxybenzene (CID 175251474) is 1-(2-bromoethyl)-3-phenyl-2-propan-2-yloxybenzene.
What is the SMILES notation for 1-(2-bromoethyl)-3-phenyl-2-propan-2-yloxybenzene?
The canonical SMILES for 1-(2-bromoethyl)-3-phenyl-2-propan-2-yloxybenzene is CC(C)Oc1c(CCBr)cccc1-c1ccccc1.
What is the InChIKey of 1-(2-bromoethyl)-3-phenyl-2-propan-2-yloxybenzene?
The InChIKey is PNDBJWRAGNAPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrO/c1-13(2)19-17-15(11-12-18)9-6-10-16(17)14-7-4-3-5-8-14/h3-10,13H,11-12H2,1-2H3.
What are the key properties of 1-(2-bromoethyl)-3-phenyl-2-propan-2-yloxybenzene?
1-(2-bromoethyl)-3-phenyl-2-propan-2-yloxybenzene has a molecular weight of 319.24 g/mol, XLogP of 5.08, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-3-phenyl-2-propan-2-yloxybenzene is sourced from PubChem (CID 175251474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).