4-[2-bromo-4-(4-methoxyphenyl)butyl]-1,2-dimethylbenzene

C19H23BrO — CID 63544299

IUPAC4-[2-bromo-4-(4-methoxyphenyl)butyl]-1,2-dimethylbenzene
SMILESCOc1ccc(CCC(Br)Cc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C19H23BrO/c1-14-4-5-17(12-15(14)2)13-18(20)9-6-16-7-10-19(21-3)11-8-16/h4-5,7-8,10-12,18H,6,9,13H2,1-3H3
InChIKeyYNMUXHJKYCIHKY-UHFFFAOYSA-N
MW347.30 g/mol
LogP5.25
Rot. Bonds6

About 4-[2-bromo-4-(4-methoxyphenyl)butyl]-1,2-dimethylbenzene

4-[2-bromo-4-(4-methoxyphenyl)butyl]-1,2-dimethylbenzene (PubChem CID 63544299) has the molecular formula C19H23BrO and a molecular weight of 347.30 g/mol. Its IUPAC name is 4-[2-bromo-4-(4-methoxyphenyl)butyl]-1,2-dimethylbenzene.

Molecular Properties

Compound Name4-[2-bromo-4-(4-methoxyphenyl)butyl]-1,2-dimethylbenzene
PubChem CID63544299
Molecular FormulaC19H23BrO
Molecular Weight347.30 g/mol
Exact Mass346.09
IUPAC Name4-[2-bromo-4-(4-methoxyphenyl)butyl]-1,2-dimethylbenzene
SMILESCOc1ccc(CCC(Br)Cc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C19H23BrO/c1-14-4-5-17(12-15(14)2)13-18(20)9-6-16-7-10-19(21-3)11-8-16/h4-5,7-8,10-12,18H,6,9,13H2,1-3H3
InChIKeyYNMUXHJKYCIHKY-UHFFFAOYSA-N
XLogP5.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.30
LogP ≤ 55.25
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-bromo-4-[2-bromo-4-(4-methoxyphenyl)butyl]benzene
CID 63542238
1-[2-bromo-4-(4-methoxyphenyl)butyl]-2-methoxybenzene
CID 63543653
1-[1-bromo-3-(4-methoxyphenyl)propyl]-4-methoxy-2-methylbenzene
CID 63438363
1-[1-bromo-2-(3,4-dimethylphenyl)ethyl]-2,4-dimethoxybenzene
CID 63441842
4-(3-bromopentyl)-1,2-dimethylbenzene
CID 63472190
4-(2-bromobutyl)-1,2-dimethylbenzene
CID 63542735
1-(2-bromohexyl)-4-methoxybenzene
CID 63543278
[2-(3,4-dimethylphenyl)-1-(4-methoxyphenyl)ethyl]hydrazine
CID 105190875
4-(2-bromo-4-methylpentyl)-1,2-dimethylbenzene
CID 63543426
4-[[4-(4-methoxyphenoxy)phenyl]methyl]-1,2-dimethylbenzene
CID 58598667
4-[2-bromo-2-(2-methoxyphenyl)ethyl]-1,2-dimethylbenzene
CID 63543083
1-(2-bromo-5-methoxyphenyl)-2-(3,4-dimethylphenyl)ethanamine
CID 62538802

Frequently Asked Questions

What is the IUPAC name of 4-[2-bromo-4-(4-methoxyphenyl)butyl]-1,2-dimethylbenzene?
The IUPAC name of 4-[2-bromo-4-(4-methoxyphenyl)butyl]-1,2-dimethylbenzene (CID 63544299) is 4-[2-bromo-4-(4-methoxyphenyl)butyl]-1,2-dimethylbenzene.
What is the SMILES notation for 4-[2-bromo-4-(4-methoxyphenyl)butyl]-1,2-dimethylbenzene?
The canonical SMILES for 4-[2-bromo-4-(4-methoxyphenyl)butyl]-1,2-dimethylbenzene is COc1ccc(CCC(Br)Cc2ccc(C)c(C)c2)cc1.
What is the InChIKey of 4-[2-bromo-4-(4-methoxyphenyl)butyl]-1,2-dimethylbenzene?
The InChIKey is YNMUXHJKYCIHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrO/c1-14-4-5-17(12-15(14)2)13-18(20)9-6-16-7-10-19(21-3)11-8-16/h4-5,7-8,10-12,18H,6,9,13H2,1-3H3.
What are the key properties of 4-[2-bromo-4-(4-methoxyphenyl)butyl]-1,2-dimethylbenzene?
4-[2-bromo-4-(4-methoxyphenyl)butyl]-1,2-dimethylbenzene has a molecular weight of 347.30 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromo-4-(4-methoxyphenyl)butyl]-1,2-dimethylbenzene is sourced from PubChem (CID 63544299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).