1-bromo-3-[1-(1-phenylethoxy)propan-2-yl]benzene

C17H19BrO — CID 174259329

IUPAC1-bromo-3-[1-(1-phenylethoxy)propan-2-yl]benzene
SMILESCC(COC(C)c1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C17H19BrO/c1-13(16-9-6-10-17(18)11-16)12-19-14(2)15-7-4-3-5-8-15/h3-11,13-14H,12H2,1-2H3
InChIKeyHKOCTJWCYLZBIH-UHFFFAOYSA-N
MW319.24 g/mol
LogP5.33
Rot. Bonds5

About 1-bromo-3-[1-(1-phenylethoxy)propan-2-yl]benzene

1-bromo-3-[1-(1-phenylethoxy)propan-2-yl]benzene (PubChem CID 174259329) has the molecular formula C17H19BrO and a molecular weight of 319.24 g/mol. Its IUPAC name is 1-bromo-3-[1-(1-phenylethoxy)propan-2-yl]benzene.

Molecular Properties

Compound Name1-bromo-3-[1-(1-phenylethoxy)propan-2-yl]benzene
PubChem CID174259329
Molecular FormulaC17H19BrO
Molecular Weight319.24 g/mol
Exact Mass318.06
IUPAC Name1-bromo-3-[1-(1-phenylethoxy)propan-2-yl]benzene
SMILESCC(COC(C)c1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C17H19BrO/c1-13(16-9-6-10-17(18)11-16)12-19-14(2)15-7-4-3-5-8-15/h3-11,13-14H,12H2,1-2H3
InChIKeyHKOCTJWCYLZBIH-UHFFFAOYSA-N
XLogP5.33
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 ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-[1-(1-phenylethoxy)propan-2-yl]benzene?
The IUPAC name of 1-bromo-3-[1-(1-phenylethoxy)propan-2-yl]benzene (CID 174259329) is 1-bromo-3-[1-(1-phenylethoxy)propan-2-yl]benzene.
What is the SMILES notation for 1-bromo-3-[1-(1-phenylethoxy)propan-2-yl]benzene?
The canonical SMILES for 1-bromo-3-[1-(1-phenylethoxy)propan-2-yl]benzene is CC(COC(C)c1ccccc1)c1cccc(Br)c1.
What is the InChIKey of 1-bromo-3-[1-(1-phenylethoxy)propan-2-yl]benzene?
The InChIKey is HKOCTJWCYLZBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrO/c1-13(16-9-6-10-17(18)11-16)12-19-14(2)15-7-4-3-5-8-15/h3-11,13-14H,12H2,1-2H3.
What are the key properties of 1-bromo-3-[1-(1-phenylethoxy)propan-2-yl]benzene?
1-bromo-3-[1-(1-phenylethoxy)propan-2-yl]benzene has a molecular weight of 319.24 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-[1-(1-phenylethoxy)propan-2-yl]benzene is sourced from PubChem (CID 174259329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).