4-(1-bromo-2-phenylethyl)-1,2-diethoxybenzene

C18H21BrO2 — CID 63442286

IUPAC4-(1-bromo-2-phenylethyl)-1,2-diethoxybenzene
SMILESCCOc1ccc(C(Br)Cc2ccccc2)cc1OCC
InChIInChI=1S/C18H21BrO2/c1-3-20-17-11-10-15(13-18(17)21-4-2)16(19)12-14-8-6-5-7-9-14/h5-11,13,16H,3-4,12H2,1-2H3
InChIKeyKQVWTEGXESEULL-UHFFFAOYSA-N
MW349.27 g/mol
LogP5.16
Rot. Bonds7

About 4-(1-bromo-2-phenylethyl)-1,2-diethoxybenzene

4-(1-bromo-2-phenylethyl)-1,2-diethoxybenzene (PubChem CID 63442286) has the molecular formula C18H21BrO2 and a molecular weight of 349.27 g/mol. Its IUPAC name is 4-(1-bromo-2-phenylethyl)-1,2-diethoxybenzene.

Molecular Properties

Compound Name4-(1-bromo-2-phenylethyl)-1,2-diethoxybenzene
PubChem CID63442286
Molecular FormulaC18H21BrO2
Molecular Weight349.27 g/mol
Exact Mass348.07
IUPAC Name4-(1-bromo-2-phenylethyl)-1,2-diethoxybenzene
SMILESCCOc1ccc(C(Br)Cc2ccccc2)cc1OCC
InChIInChI=1S/C18H21BrO2/c1-3-20-17-11-10-15(13-18(17)21-4-2)16(19)12-14-8-6-5-7-9-14/h5-11,13,16H,3-4,12H2,1-2H3
InChIKeyKQVWTEGXESEULL-UHFFFAOYSA-N
XLogP5.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.27
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-(1-bromo-2-phenylethyl)-1-ethoxybenzene
CID 63443048
2-[2-bromo-2-(3,4-diethoxyphenyl)ethyl]thiophene
CID 63543455
2-bromo-4-[1-bromo-2-(3-methylphenyl)ethyl]-1-ethoxybenzene
CID 104661726
(1S,2R)-1-amino-1-(4-ethoxy-3-methoxyphenyl)-3-phenylpropan-2-ol
CID 171270282
2-bromo-4-[1-bromo-2-(3-fluorophenyl)ethyl]-1-ethoxybenzene
CID 104661676
2-[[1-(3,4-diethoxyphenyl)-2-phenylethyl]-(2-hydroxyethyl)amino]ethanol;hydrochloride
CID 54602378
4-[chloro(phenyl)methyl]-1,2-diethoxybenzene
CID 61080986
[(3,4-diethoxyphenyl)-phenylmethyl]azanium
CID 4712217
(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)propan-1-amine;hydrochloride
CID 171210406
4-(2-bromobutyl)-1,2-diethoxybenzene
CID 82254956
4-(1-bromo-2,2-difluoroethyl)-1,2-diethoxybenzene
CID 103514497
1-(1-bromo-2-phenylethyl)-3-propoxybenzene
CID 63529881

Frequently Asked Questions

What is the IUPAC name of 4-(1-bromo-2-phenylethyl)-1,2-diethoxybenzene?
The IUPAC name of 4-(1-bromo-2-phenylethyl)-1,2-diethoxybenzene (CID 63442286) is 4-(1-bromo-2-phenylethyl)-1,2-diethoxybenzene.
What is the SMILES notation for 4-(1-bromo-2-phenylethyl)-1,2-diethoxybenzene?
The canonical SMILES for 4-(1-bromo-2-phenylethyl)-1,2-diethoxybenzene is CCOc1ccc(C(Br)Cc2ccccc2)cc1OCC.
What is the InChIKey of 4-(1-bromo-2-phenylethyl)-1,2-diethoxybenzene?
The InChIKey is KQVWTEGXESEULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrO2/c1-3-20-17-11-10-15(13-18(17)21-4-2)16(19)12-14-8-6-5-7-9-14/h5-11,13,16H,3-4,12H2,1-2H3.
What are the key properties of 4-(1-bromo-2-phenylethyl)-1,2-diethoxybenzene?
4-(1-bromo-2-phenylethyl)-1,2-diethoxybenzene has a molecular weight of 349.27 g/mol, XLogP of 5.16, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-bromo-2-phenylethyl)-1,2-diethoxybenzene is sourced from PubChem (CID 63442286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).