1-[bromo-(4-butylphenyl)methyl]-4-propylbenzene

C20H25Br — CID 139632496

IUPAC1-[bromo-(4-butylphenyl)methyl]-4-propylbenzene
SMILESCCCCc1ccc(C(Br)c2ccc(CCC)cc2)cc1
InChIInChI=1S/C20H25Br/c1-3-5-7-17-10-14-19(15-11-17)20(21)18-12-8-16(6-4-2)9-13-18/h8-15,20H,3-7H2,1-2H3
InChIKeyUWMQJVZNPZEYIY-UHFFFAOYSA-N
MW345.32 g/mol
LogP6.47
Rot. Bonds7

About 1-[bromo-(4-butylphenyl)methyl]-4-propylbenzene

1-[bromo-(4-butylphenyl)methyl]-4-propylbenzene (PubChem CID 139632496) has the molecular formula C20H25Br and a molecular weight of 345.32 g/mol. Its IUPAC name is 1-[bromo-(4-butylphenyl)methyl]-4-propylbenzene.

Molecular Properties

Compound Name1-[bromo-(4-butylphenyl)methyl]-4-propylbenzene
PubChem CID139632496
Molecular FormulaC20H25Br
Molecular Weight345.32 g/mol
Exact Mass344.11
IUPAC Name1-[bromo-(4-butylphenyl)methyl]-4-propylbenzene
SMILESCCCCc1ccc(C(Br)c2ccc(CCC)cc2)cc1
InChIInChI=1S/C20H25Br/c1-3-5-7-17-10-14-19(15-11-17)20(21)18-12-8-16(6-4-2)9-13-18/h8-15,20H,3-7H2,1-2H3
InChIKeyUWMQJVZNPZEYIY-UHFFFAOYSA-N
XLogP6.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.32
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[bromo-(4-butylphenyl)methyl]-4-iodobenzene
CID 63439744
1-bromo-4-[bromo-(4-butylphenyl)methyl]-2-chlorobenzene
CID 81307567
2-bromo-5-[bromo-(4-butylphenyl)methyl]furan
CID 63440007
1-[bromo-(4-methoxyphenyl)methyl]-4-propylbenzene
CID 63440600
1-(1-bromo-2-ethylbutyl)-4-butylbenzene
CID 55199725
4-[bromo-(4-butylphenyl)methyl]-2-methoxy-1-methylbenzene
CID 63439924
1-[bromo-(4-butylphenyl)methyl]-2-iodobenzene
CID 63440010
4-[bromo-(4-butylphenyl)methyl]-1-fluoro-2-methoxybenzene
CID 81289241
1-(1-bromoheptyl)-4-butylbenzene
CID 114753581
1-(1-bromoheptyl)-4-propylbenzene
CID 114753586
1-[bromo-(4-butylphenyl)methyl]-2-methoxybenzene
CID 63440181
1-butyl-4-propan-2-ylbenzene;hexane
CID 142937575

Frequently Asked Questions

What is the IUPAC name of 1-[bromo-(4-butylphenyl)methyl]-4-propylbenzene?
The IUPAC name of 1-[bromo-(4-butylphenyl)methyl]-4-propylbenzene (CID 139632496) is 1-[bromo-(4-butylphenyl)methyl]-4-propylbenzene.
What is the SMILES notation for 1-[bromo-(4-butylphenyl)methyl]-4-propylbenzene?
The canonical SMILES for 1-[bromo-(4-butylphenyl)methyl]-4-propylbenzene is CCCCc1ccc(C(Br)c2ccc(CCC)cc2)cc1.
What is the InChIKey of 1-[bromo-(4-butylphenyl)methyl]-4-propylbenzene?
The InChIKey is UWMQJVZNPZEYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25Br/c1-3-5-7-17-10-14-19(15-11-17)20(21)18-12-8-16(6-4-2)9-13-18/h8-15,20H,3-7H2,1-2H3.
What are the key properties of 1-[bromo-(4-butylphenyl)methyl]-4-propylbenzene?
1-[bromo-(4-butylphenyl)methyl]-4-propylbenzene has a molecular weight of 345.32 g/mol, XLogP of 6.47, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bromo-(4-butylphenyl)methyl]-4-propylbenzene is sourced from PubChem (CID 139632496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).