1-(1-bromo-2-phenylethyl)-3-propan-2-yloxybenzene

C17H19BrO — CID 63530049

IUPAC1-(1-bromo-2-phenylethyl)-3-propan-2-yloxybenzene
SMILESCC(C)Oc1cccc(C(Br)Cc2ccccc2)c1
InChIInChI=1S/C17H19BrO/c1-13(2)19-16-10-6-9-15(12-16)17(18)11-14-7-4-3-5-8-14/h3-10,12-13,17H,11H2,1-2H3
InChIKeyRHPOGPILNJCYQG-UHFFFAOYSA-N
MW319.24 g/mol
LogP5.15
Rot. Bonds5

About 1-(1-bromo-2-phenylethyl)-3-propan-2-yloxybenzene

1-(1-bromo-2-phenylethyl)-3-propan-2-yloxybenzene (PubChem CID 63530049) has the molecular formula C17H19BrO and a molecular weight of 319.24 g/mol. Its IUPAC name is 1-(1-bromo-2-phenylethyl)-3-propan-2-yloxybenzene.

Molecular Properties

Compound Name1-(1-bromo-2-phenylethyl)-3-propan-2-yloxybenzene
PubChem CID63530049
Molecular FormulaC17H19BrO
Molecular Weight319.24 g/mol
Exact Mass318.06
IUPAC Name1-(1-bromo-2-phenylethyl)-3-propan-2-yloxybenzene
SMILESCC(C)Oc1cccc(C(Br)Cc2ccccc2)c1
InChIInChI=1S/C17H19BrO/c1-13(2)19-16-10-6-9-15(12-16)17(18)11-14-7-4-3-5-8-14/h3-10,12-13,17H,11H2,1-2H3
InChIKeyRHPOGPILNJCYQG-UHFFFAOYSA-N
XLogP5.15
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 ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[1-bromo-2-(4-fluorophenyl)ethyl]-3-propan-2-yloxybenzene
CID 63542603
1-[1-bromo-2-(2-methylphenyl)ethyl]-3-propan-2-yloxybenzene
CID 63544543
1-(1-bromo-2-phenylethyl)-3-propoxybenzene
CID 63529881
2-amino-3-phenyl-1-(3-propan-2-yloxyphenyl)propan-1-ol
CID 62720778
N-(2-phenylethyl)-1-(3-propan-2-yloxyphenyl)ethanamine
CID 43694648
1-(2-bromoethyl)-3-propan-2-yloxybenzene
CID 64867927
1-phenyl-N-[(3-propan-2-yloxyphenyl)methyl]propan-2-amine
CID 63011929
2-(4-bromophenyl)-N-methyl-1-(3-propan-2-yloxyphenyl)ethanamine
CID 63527212
[3-phenyl-1-(3-propan-2-yloxyphenyl)propyl]hydrazine
CID 105205731
1-phenyl-N-[(3-propan-2-yloxyphenyl)methyl]methanamine
CID 39357787
2-(3-methoxyphenyl)-3-(3-propan-2-yloxyphenyl)propanoic acid
CID 82095275
(1S)-1-(3-propan-2-yloxyphenyl)ethanol
CID 75358098

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromo-2-phenylethyl)-3-propan-2-yloxybenzene?
The IUPAC name of 1-(1-bromo-2-phenylethyl)-3-propan-2-yloxybenzene (CID 63530049) is 1-(1-bromo-2-phenylethyl)-3-propan-2-yloxybenzene.
What is the SMILES notation for 1-(1-bromo-2-phenylethyl)-3-propan-2-yloxybenzene?
The canonical SMILES for 1-(1-bromo-2-phenylethyl)-3-propan-2-yloxybenzene is CC(C)Oc1cccc(C(Br)Cc2ccccc2)c1.
What is the InChIKey of 1-(1-bromo-2-phenylethyl)-3-propan-2-yloxybenzene?
The InChIKey is RHPOGPILNJCYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrO/c1-13(2)19-16-10-6-9-15(12-16)17(18)11-14-7-4-3-5-8-14/h3-10,12-13,17H,11H2,1-2H3.
What are the key properties of 1-(1-bromo-2-phenylethyl)-3-propan-2-yloxybenzene?
1-(1-bromo-2-phenylethyl)-3-propan-2-yloxybenzene has a molecular weight of 319.24 g/mol, XLogP of 5.15, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromo-2-phenylethyl)-3-propan-2-yloxybenzene is sourced from PubChem (CID 63530049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).