1-[bromo-(4-butylphenyl)methyl]-2-methoxybenzene

C18H21BrO — CID 63440181

IUPAC1-[bromo-(4-butylphenyl)methyl]-2-methoxybenzene
SMILESCCCCc1ccc(C(Br)c2ccccc2OC)cc1
InChIInChI=1S/C18H21BrO/c1-3-4-7-14-10-12-15(13-11-14)18(19)16-8-5-6-9-17(16)20-2/h5-6,8-13,18H,3-4,7H2,1-2H3
InChIKeyQOHSZFJQLZGVHV-UHFFFAOYSA-N
MW333.27 g/mol
LogP5.52
Rot. Bonds6

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

1-[bromo-(4-butylphenyl)methyl]-2-methoxybenzene (PubChem CID 63440181) has the molecular formula C18H21BrO and a molecular weight of 333.27 g/mol. Its IUPAC name is 1-[bromo-(4-butylphenyl)methyl]-2-methoxybenzene.

Molecular Properties

Compound Name1-[bromo-(4-butylphenyl)methyl]-2-methoxybenzene
PubChem CID63440181
Molecular FormulaC18H21BrO
Molecular Weight333.27 g/mol
Exact Mass332.08
IUPAC Name1-[bromo-(4-butylphenyl)methyl]-2-methoxybenzene
SMILESCCCCc1ccc(C(Br)c2ccccc2OC)cc1
InChIInChI=1S/C18H21BrO/c1-3-4-7-14-10-12-15(13-11-14)18(19)16-8-5-6-9-17(16)20-2/h5-6,8-13,18H,3-4,7H2,1-2H3
InChIKeyQOHSZFJQLZGVHV-UHFFFAOYSA-N
XLogP5.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.27
LogP ≤ 55.52
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-butylphenyl)methyl]-2-iodobenzene
CID 63440010
4-[bromo-(4-butylphenyl)methyl]-2-methoxy-1-methylbenzene
CID 63439924
4-[bromo-(4-butylphenyl)methyl]-1-fluoro-2-methoxybenzene
CID 81289241
2-[bromo-(4-propylphenyl)methyl]-1,3-dimethoxybenzene
CID 63440811
1-[bromo-(4-butylphenyl)methyl]-4-propylbenzene
CID 139632496
1-[bromo-(4-butylphenyl)methyl]-2-fluoro-4-methoxybenzene
CID 102884536
1-[bromo-(4-butylphenyl)methyl]-2-chloro-3-fluorobenzene
CID 81461369
1-[bromo-(2-ethoxyphenyl)methyl]-4-methoxybenzene
CID 12875474
2-[bromo-(4-butylphenyl)methyl]-4-fluoro-1-methylbenzene
CID 63439662
1-[bromo-(4-butylphenyl)methyl]-4-iodobenzene
CID 63439744
1-[bromo-(4-propylphenyl)methyl]-2-iodo-3-methylbenzene
CID 114029495
4-bromo-1-[bromo-[4-(2-methoxyethyl)phenyl]methyl]-2-methoxybenzene
CID 115369852

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(4-butylphenyl)methyl]-2-methoxybenzene?
The IUPAC name of 1-[bromo-(4-butylphenyl)methyl]-2-methoxybenzene (CID 63440181) is 1-[bromo-(4-butylphenyl)methyl]-2-methoxybenzene.
What is the SMILES notation for 1-[bromo-(4-butylphenyl)methyl]-2-methoxybenzene?
The canonical SMILES for 1-[bromo-(4-butylphenyl)methyl]-2-methoxybenzene is CCCCc1ccc(C(Br)c2ccccc2OC)cc1.
What is the InChIKey of 1-[bromo-(4-butylphenyl)methyl]-2-methoxybenzene?
The InChIKey is QOHSZFJQLZGVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrO/c1-3-4-7-14-10-12-15(13-11-14)18(19)16-8-5-6-9-17(16)20-2/h5-6,8-13,18H,3-4,7H2,1-2H3.
What are the key properties of 1-[bromo-(4-butylphenyl)methyl]-2-methoxybenzene?
1-[bromo-(4-butylphenyl)methyl]-2-methoxybenzene has a molecular weight of 333.27 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(4-butylphenyl)methyl]-2-methoxybenzene is sourced from PubChem (CID 63440181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).