1-[1-bromo-2-(2-methylphenyl)ethyl]-3-propan-2-yloxybenzene

C18H21BrO — CID 63544543

IUPAC1-[1-bromo-2-(2-methylphenyl)ethyl]-3-propan-2-yloxybenzene
SMILESCc1ccccc1CC(Br)c1cccc(OC(C)C)c1
InChIInChI=1S/C18H21BrO/c1-13(2)20-17-10-6-9-16(11-17)18(19)12-15-8-5-4-7-14(15)3/h4-11,13,18H,12H2,1-3H3
InChIKeyQTPBGBQTZCEQOQ-UHFFFAOYSA-N
MW333.27 g/mol
LogP5.46
Rot. Bonds5

About 1-[1-bromo-2-(2-methylphenyl)ethyl]-3-propan-2-yloxybenzene

1-[1-bromo-2-(2-methylphenyl)ethyl]-3-propan-2-yloxybenzene (PubChem CID 63544543) has the molecular formula C18H21BrO and a molecular weight of 333.27 g/mol. Its IUPAC name is 1-[1-bromo-2-(2-methylphenyl)ethyl]-3-propan-2-yloxybenzene.

Molecular Properties

Compound Name1-[1-bromo-2-(2-methylphenyl)ethyl]-3-propan-2-yloxybenzene
PubChem CID63544543
Molecular FormulaC18H21BrO
Molecular Weight333.27 g/mol
Exact Mass332.08
IUPAC Name1-[1-bromo-2-(2-methylphenyl)ethyl]-3-propan-2-yloxybenzene
SMILESCc1ccccc1CC(Br)c1cccc(OC(C)C)c1
InChIInChI=1S/C18H21BrO/c1-13(2)20-17-10-6-9-16(11-17)18(19)12-15-8-5-4-7-14(15)3/h4-11,13,18H,12H2,1-3H3
InChIKeyQTPBGBQTZCEQOQ-UHFFFAOYSA-N
XLogP5.46
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 ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[1-bromo-2-(2-methylphenyl)ethyl]-3-propan-2-yloxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1-bromo-2-phenylethyl)-3-propan-2-yloxybenzene
CID 63530049
1-[1-bromo-2-(4-fluorophenyl)ethyl]-3-propan-2-yloxybenzene
CID 63542603
2-bromo-1-[1-bromo-2-(2-methylphenyl)ethyl]-3-methylbenzene
CID 114024046
(2-bromo-3-methylphenyl)-(3-propan-2-yloxyphenyl)methanol
CID 107985793
2-[2-bromo-2-(3-methylphenyl)ethyl]-1,4-dimethylbenzene
CID 63531076
(1S)-1-(3-propan-2-yloxyphenyl)ethanol
CID 75358098
2-[[1-(3-propan-2-yloxyphenyl)ethylamino]methyl]phenol
CID 43694661
[1-(3-methoxyphenyl)-2-(2-methylphenyl)ethoxy]-triphenylphosphanium
CID 123339905
2-[1-bromo-2-(2-methylphenyl)ethyl]-3,5-dimethylthiophene
CID 81158290
1-bromo-4-[bromo-(3-propan-2-yloxyphenyl)methyl]benzene
CID 63439428
(2,3-dimethylphenyl)-(3-propan-2-yloxyphenyl)methanamine
CID 115850319
1-[bromo-(4-chlorophenyl)methyl]-3-propan-2-yloxybenzene
CID 63436948

Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-2-(2-methylphenyl)ethyl]-3-propan-2-yloxybenzene?
The IUPAC name of 1-[1-bromo-2-(2-methylphenyl)ethyl]-3-propan-2-yloxybenzene (CID 63544543) is 1-[1-bromo-2-(2-methylphenyl)ethyl]-3-propan-2-yloxybenzene.
What is the SMILES notation for 1-[1-bromo-2-(2-methylphenyl)ethyl]-3-propan-2-yloxybenzene?
The canonical SMILES for 1-[1-bromo-2-(2-methylphenyl)ethyl]-3-propan-2-yloxybenzene is Cc1ccccc1CC(Br)c1cccc(OC(C)C)c1.
What is the InChIKey of 1-[1-bromo-2-(2-methylphenyl)ethyl]-3-propan-2-yloxybenzene?
The InChIKey is QTPBGBQTZCEQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrO/c1-13(2)20-17-10-6-9-16(11-17)18(19)12-15-8-5-4-7-14(15)3/h4-11,13,18H,12H2,1-3H3.
What are the key properties of 1-[1-bromo-2-(2-methylphenyl)ethyl]-3-propan-2-yloxybenzene?
1-[1-bromo-2-(2-methylphenyl)ethyl]-3-propan-2-yloxybenzene has a molecular weight of 333.27 g/mol, XLogP of 5.46, 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-(2-methylphenyl)ethyl]-3-propan-2-yloxybenzene is sourced from PubChem (CID 63544543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).