1-[1-bromo-3-(4-methoxyphenyl)propyl]-4-methoxy-2-methylbenzene

C18H21BrO2 — CID 63438363

IUPAC1-[1-bromo-3-(4-methoxyphenyl)propyl]-4-methoxy-2-methylbenzene
SMILESCOc1ccc(CCC(Br)c2ccc(OC)cc2C)cc1
InChIInChI=1S/C18H21BrO2/c1-13-12-16(21-3)9-10-17(13)18(19)11-6-14-4-7-15(20-2)8-5-14/h4-5,7-10,12,18H,6,11H2,1-3H3
InChIKeyRDMAASWWKPKERE-UHFFFAOYSA-N
MW349.27 g/mol
LogP5.08
Rot. Bonds6

About 1-[1-bromo-3-(4-methoxyphenyl)propyl]-4-methoxy-2-methylbenzene

1-[1-bromo-3-(4-methoxyphenyl)propyl]-4-methoxy-2-methylbenzene (PubChem CID 63438363) has the molecular formula C18H21BrO2 and a molecular weight of 349.27 g/mol. Its IUPAC name is 1-[1-bromo-3-(4-methoxyphenyl)propyl]-4-methoxy-2-methylbenzene.

Molecular Properties

Compound Name1-[1-bromo-3-(4-methoxyphenyl)propyl]-4-methoxy-2-methylbenzene
PubChem CID63438363
Molecular FormulaC18H21BrO2
Molecular Weight349.27 g/mol
Exact Mass348.07
IUPAC Name1-[1-bromo-3-(4-methoxyphenyl)propyl]-4-methoxy-2-methylbenzene
SMILESCOc1ccc(CCC(Br)c2ccc(OC)cc2C)cc1
InChIInChI=1S/C18H21BrO2/c1-13-12-16(21-3)9-10-17(13)18(19)11-6-14-4-7-15(20-2)8-5-14/h4-5,7-10,12,18H,6,11H2,1-3H3
InChIKeyRDMAASWWKPKERE-UHFFFAOYSA-N
XLogP5.08
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.27
LogP ≤ 55.08
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

1-(1-bromopropyl)-4-methoxy-2-methylbenzene
CID 61097886
4-[2-bromo-4-(4-methoxyphenyl)butyl]-1,2-dimethylbenzene
CID 63544299
[1-(4-bromo-2-methylphenyl)-3-(4-methoxyphenyl)propyl]hydrazine
CID 105310534
1-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)-N-methylpropan-1-amine
CID 43482663
2-chloro-1-[1-chloro-3-(4-methoxyphenyl)propyl]-4-methoxybenzene
CID 63434589
2,3-dibromo-5-[1-bromo-3-(4-methoxyphenyl)propyl]thiophene
CID 80534563
1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-2,4-dimethoxybenzene
CID 63441842
N-ethyl-1-(4-methoxy-2-methylphenyl)-3-pyridin-4-ylpropan-1-amine
CID 105115672
1-(2,3-difluoro-4-methylphenyl)-3-(4-methoxyphenyl)propan-1-ol
CID 107516243
2-[2-bromo-2-(4-methoxy-2-methylphenyl)ethyl]oxolane
CID 65158018
1-(4-methoxy-2-methylphenyl)butan-1-amine
CID 43198786
1-[bromo-(2-methoxy-5-methylphenyl)methyl]-4-methoxy-2-methylbenzene
CID 63438493

Frequently Asked Questions

What is the IUPAC name of 1-[1-bromo-3-(4-methoxyphenyl)propyl]-4-methoxy-2-methylbenzene?
The IUPAC name of 1-[1-bromo-3-(4-methoxyphenyl)propyl]-4-methoxy-2-methylbenzene (CID 63438363) is 1-[1-bromo-3-(4-methoxyphenyl)propyl]-4-methoxy-2-methylbenzene.
What is the SMILES notation for 1-[1-bromo-3-(4-methoxyphenyl)propyl]-4-methoxy-2-methylbenzene?
The canonical SMILES for 1-[1-bromo-3-(4-methoxyphenyl)propyl]-4-methoxy-2-methylbenzene is COc1ccc(CCC(Br)c2ccc(OC)cc2C)cc1.
What is the InChIKey of 1-[1-bromo-3-(4-methoxyphenyl)propyl]-4-methoxy-2-methylbenzene?
The InChIKey is RDMAASWWKPKERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrO2/c1-13-12-16(21-3)9-10-17(13)18(19)11-6-14-4-7-15(20-2)8-5-14/h4-5,7-10,12,18H,6,11H2,1-3H3.
What are the key properties of 1-[1-bromo-3-(4-methoxyphenyl)propyl]-4-methoxy-2-methylbenzene?
1-[1-bromo-3-(4-methoxyphenyl)propyl]-4-methoxy-2-methylbenzene has a molecular weight of 349.27 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-bromo-3-(4-methoxyphenyl)propyl]-4-methoxy-2-methylbenzene is sourced from PubChem (CID 63438363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).