1-(3-bromobut-1-enyl)-4-(2-methylbutan-2-yl)benzene

C15H21Br — CID 57192877

IUPAC1-(3-bromobut-1-enyl)-4-(2-methylbutan-2-yl)benzene
SMILESCCC(C)(C)c1ccc(C=CC(C)Br)cc1
InChIInChI=1S/C15H21Br/c1-5-15(3,4)14-10-8-13(9-11-14)7-6-12(2)16/h6-12H,5H2,1-4H3
InChIKeyBMVHAQSTLUALAG-UHFFFAOYSA-N
MW281.24 g/mol
LogP5.17
Rot. Bonds4

About 1-(3-bromobut-1-enyl)-4-(2-methylbutan-2-yl)benzene

1-(3-bromobut-1-enyl)-4-(2-methylbutan-2-yl)benzene (PubChem CID 57192877) has the molecular formula C15H21Br and a molecular weight of 281.24 g/mol. Its IUPAC name is 1-(3-bromobut-1-enyl)-4-(2-methylbutan-2-yl)benzene.

Molecular Properties

Compound Name1-(3-bromobut-1-enyl)-4-(2-methylbutan-2-yl)benzene
PubChem CID57192877
Molecular FormulaC15H21Br
Molecular Weight281.24 g/mol
Exact Mass280.08
IUPAC Name1-(3-bromobut-1-enyl)-4-(2-methylbutan-2-yl)benzene
SMILESCCC(C)(C)c1ccc(C=CC(C)Br)cc1
InChIInChI=1S/C15H21Br/c1-5-15(3,4)14-10-8-13(9-11-14)7-6-12(2)16/h6-12H,5H2,1-4H3
InChIKeyBMVHAQSTLUALAG-UHFFFAOYSA-N
XLogP5.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.24
LogP ≤ 55.17
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

P-Cymene
CID 7463
Tert-Butylbenzene
CID 7366
4-tert-Butyltoluene
CID 7390
1,4-Diethylbenzene
CID 7734
p-alpha-Dimethyl styrene
CID 62385
Curcumene
CID 92139
p-Xylyl bromide
CID 7721
1,4-Diisopropylbenzene
CID 7486
1-Ethyl-4-Methylbenzene
CID 12160
1,4-Di-tert-butylbenzene
CID 13895
tert-Amylbenzene
CID 16295
(1-Bromoethyl)benzene
CID 11454

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromobut-1-enyl)-4-(2-methylbutan-2-yl)benzene?
The IUPAC name of 1-(3-bromobut-1-enyl)-4-(2-methylbutan-2-yl)benzene (CID 57192877) is 1-(3-bromobut-1-enyl)-4-(2-methylbutan-2-yl)benzene.
What is the SMILES notation for 1-(3-bromobut-1-enyl)-4-(2-methylbutan-2-yl)benzene?
The canonical SMILES for 1-(3-bromobut-1-enyl)-4-(2-methylbutan-2-yl)benzene is CCC(C)(C)c1ccc(C=CC(C)Br)cc1.
What is the InChIKey of 1-(3-bromobut-1-enyl)-4-(2-methylbutan-2-yl)benzene?
The InChIKey is BMVHAQSTLUALAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Br/c1-5-15(3,4)14-10-8-13(9-11-14)7-6-12(2)16/h6-12H,5H2,1-4H3.
What are the key properties of 1-(3-bromobut-1-enyl)-4-(2-methylbutan-2-yl)benzene?
1-(3-bromobut-1-enyl)-4-(2-methylbutan-2-yl)benzene has a molecular weight of 281.24 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromobut-1-enyl)-4-(2-methylbutan-2-yl)benzene is sourced from PubChem (CID 57192877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).