4-[bromo-(4-butylphenyl)methyl]-2-methoxy-1-methylbenzene

C19H23BrO — CID 63439924

IUPAC4-[bromo-(4-butylphenyl)methyl]-2-methoxy-1-methylbenzene
SMILESCCCCc1ccc(C(Br)c2ccc(C)c(OC)c2)cc1
InChIInChI=1S/C19H23BrO/c1-4-5-6-15-8-11-16(12-9-15)19(20)17-10-7-14(2)18(13-17)21-3/h7-13,19H,4-6H2,1-3H3
InChIKeyUCPXQACJCHWWEA-UHFFFAOYSA-N
MW347.30 g/mol
LogP5.83
Rot. Bonds6

About 4-[bromo-(4-butylphenyl)methyl]-2-methoxy-1-methylbenzene

4-[bromo-(4-butylphenyl)methyl]-2-methoxy-1-methylbenzene (PubChem CID 63439924) has the molecular formula C19H23BrO and a molecular weight of 347.30 g/mol. Its IUPAC name is 4-[bromo-(4-butylphenyl)methyl]-2-methoxy-1-methylbenzene.

Molecular Properties

Compound Name4-[bromo-(4-butylphenyl)methyl]-2-methoxy-1-methylbenzene
PubChem CID63439924
Molecular FormulaC19H23BrO
Molecular Weight347.30 g/mol
Exact Mass346.09
IUPAC Name4-[bromo-(4-butylphenyl)methyl]-2-methoxy-1-methylbenzene
SMILESCCCCc1ccc(C(Br)c2ccc(C)c(OC)c2)cc1
InChIInChI=1S/C19H23BrO/c1-4-5-6-15-8-11-16(12-9-15)19(20)17-10-7-14(2)18(13-17)21-3/h7-13,19H,4-6H2,1-3H3
InChIKeyUCPXQACJCHWWEA-UHFFFAOYSA-N
XLogP5.83
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 ≤ 55.83
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

4-[bromo-(4-butylphenyl)methyl]-1-fluoro-2-methoxybenzene
CID 81289241
4-[bromo-(4-ethoxyphenyl)methyl]-2-methoxy-1-methylbenzene
CID 63437396
1-[bromo-(4-butylphenyl)methyl]-2-methoxybenzene
CID 63440181
1-[bromo-(4-butylphenyl)methyl]-4-propylbenzene
CID 139632496
1-[bromo-(4-butylphenyl)methyl]-4-iodobenzene
CID 63439744
2-[bromo-(4-butylphenyl)methyl]-4-fluoro-1-methylbenzene
CID 63439662
1-[bromo-(4-butylphenyl)methyl]-2-fluoro-4-methoxybenzene
CID 102884536
4-[bromo-(3,4-difluorophenyl)methyl]-2-methoxy-1-methylbenzene
CID 63439681
1-bromo-4-[bromo-(4-butylphenyl)methyl]-2-chlorobenzene
CID 81307567
[(3-methoxy-4-methylphenyl)-(4-propylphenyl)methyl]hydrazine
CID 105303743
1-(3-methoxy-4-methylphenyl)decan-1-amine
CID 115831533
formamide;2-methoxy-1-methyl-4-pentylbenzene
CID 142217487

Frequently Asked Questions

What is the IUPAC name of 4-[bromo-(4-butylphenyl)methyl]-2-methoxy-1-methylbenzene?
The IUPAC name of 4-[bromo-(4-butylphenyl)methyl]-2-methoxy-1-methylbenzene (CID 63439924) is 4-[bromo-(4-butylphenyl)methyl]-2-methoxy-1-methylbenzene.
What is the SMILES notation for 4-[bromo-(4-butylphenyl)methyl]-2-methoxy-1-methylbenzene?
The canonical SMILES for 4-[bromo-(4-butylphenyl)methyl]-2-methoxy-1-methylbenzene is CCCCc1ccc(C(Br)c2ccc(C)c(OC)c2)cc1.
What is the InChIKey of 4-[bromo-(4-butylphenyl)methyl]-2-methoxy-1-methylbenzene?
The InChIKey is UCPXQACJCHWWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrO/c1-4-5-6-15-8-11-16(12-9-15)19(20)17-10-7-14(2)18(13-17)21-3/h7-13,19H,4-6H2,1-3H3.
What are the key properties of 4-[bromo-(4-butylphenyl)methyl]-2-methoxy-1-methylbenzene?
4-[bromo-(4-butylphenyl)methyl]-2-methoxy-1-methylbenzene has a molecular weight of 347.30 g/mol, XLogP of 5.83, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bromo-(4-butylphenyl)methyl]-2-methoxy-1-methylbenzene is sourced from PubChem (CID 63439924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).