1-(1-bromo-2-methyl-2-phenylpropyl)-4-ethoxybenzene

C18H21BrO — CID 63437312

IUPAC1-(1-bromo-2-methyl-2-phenylpropyl)-4-ethoxybenzene
SMILESCCOc1ccc(C(Br)C(C)(C)c2ccccc2)cc1
InChIInChI=1S/C18H21BrO/c1-4-20-16-12-10-14(11-13-16)17(19)18(2,3)15-8-6-5-7-9-15/h5-13,17H,4H2,1-3H3
InChIKeyKPYWMZLVATUSKT-UHFFFAOYSA-N
MW333.27 g/mol
LogP5.50
Rot. Bonds5

About 1-(1-bromo-2-methyl-2-phenylpropyl)-4-ethoxybenzene

1-(1-bromo-2-methyl-2-phenylpropyl)-4-ethoxybenzene (PubChem CID 63437312) has the molecular formula C18H21BrO and a molecular weight of 333.27 g/mol. Its IUPAC name is 1-(1-bromo-2-methyl-2-phenylpropyl)-4-ethoxybenzene.

Molecular Properties

Compound Name1-(1-bromo-2-methyl-2-phenylpropyl)-4-ethoxybenzene
PubChem CID63437312
Molecular FormulaC18H21BrO
Molecular Weight333.27 g/mol
Exact Mass332.08
IUPAC Name1-(1-bromo-2-methyl-2-phenylpropyl)-4-ethoxybenzene
SMILESCCOc1ccc(C(Br)C(C)(C)c2ccccc2)cc1
InChIInChI=1S/C18H21BrO/c1-4-20-16-12-10-14(11-13-16)17(19)18(2,3)15-8-6-5-7-9-15/h5-13,17H,4H2,1-3H3
InChIKeyKPYWMZLVATUSKT-UHFFFAOYSA-N
XLogP5.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.27
LogP ≤ 55.50
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-(4-ethoxyphenyl)-1-phenylethanamine
CID 62787644
1-ethoxy-4-(2-methyl-1-phenylpropyl)benzene
CID 58493580
2-bromo-2-(4-ethoxyphenyl)acetonitrile
CID 83086822
1-(4-ethoxyphenyl)-2-(4-fluorophenyl)-2-methylpropan-1-ol
CID 64769720
ethoxybenzene chloride
CID 21193593
1-(1-bromo-2-methylbutyl)-4-ethoxybenzene
CID 63436936
1-(1-chloro-2,2-dimethylpropyl)-4-ethoxybenzene
CID 63429151
1-(4-ethoxyphenyl)-1-phenylbutan-1-ol
CID 62786789
1-ethoxy-4-(1-phenylprop-2-enyl)benzene
CID 57277088
ethoxybenzene;molecular iodine
CID 67763605
1-chloro-4-[1-(4-ethoxyphenyl)-2-phenylbutyl]benzene
CID 18518445
N-(4-ethoxyphenyl)-3-hydroxy-N-methyl-3-phenylbutanamide
CID 110025490

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromo-2-methyl-2-phenylpropyl)-4-ethoxybenzene?
The IUPAC name of 1-(1-bromo-2-methyl-2-phenylpropyl)-4-ethoxybenzene (CID 63437312) is 1-(1-bromo-2-methyl-2-phenylpropyl)-4-ethoxybenzene.
What is the SMILES notation for 1-(1-bromo-2-methyl-2-phenylpropyl)-4-ethoxybenzene?
The canonical SMILES for 1-(1-bromo-2-methyl-2-phenylpropyl)-4-ethoxybenzene is CCOc1ccc(C(Br)C(C)(C)c2ccccc2)cc1.
What is the InChIKey of 1-(1-bromo-2-methyl-2-phenylpropyl)-4-ethoxybenzene?
The InChIKey is KPYWMZLVATUSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrO/c1-4-20-16-12-10-14(11-13-16)17(19)18(2,3)15-8-6-5-7-9-15/h5-13,17H,4H2,1-3H3.
What are the key properties of 1-(1-bromo-2-methyl-2-phenylpropyl)-4-ethoxybenzene?
1-(1-bromo-2-methyl-2-phenylpropyl)-4-ethoxybenzene has a molecular weight of 333.27 g/mol, XLogP of 5.50, 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-methyl-2-phenylpropyl)-4-ethoxybenzene is sourced from PubChem (CID 63437312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).