1-[2-(bromomethyl)-3-methylbut-1-enyl]-4-propan-2-ylbenzene

C15H21Br — CID 79322960

IUPAC1-[2-(bromomethyl)-3-methylbut-1-enyl]-4-propan-2-ylbenzene
SMILESCC(C)C(=Cc1ccc(C(C)C)cc1)CBr
InChIInChI=1S/C15H21Br/c1-11(2)14-7-5-13(6-8-14)9-15(10-16)12(3)4/h5-9,11-12H,10H2,1-4H3
InChIKeyKTBRDWPQBOCEDH-UHFFFAOYSA-N
MW281.24 g/mol
LogP5.24
Rot. Bonds4

About 1-[2-(bromomethyl)-3-methylbut-1-enyl]-4-propan-2-ylbenzene

1-[2-(bromomethyl)-3-methylbut-1-enyl]-4-propan-2-ylbenzene (PubChem CID 79322960) has the molecular formula C15H21Br and a molecular weight of 281.24 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3-methylbut-1-enyl]-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3-methylbut-1-enyl]-4-propan-2-ylbenzene
PubChem CID79322960
Molecular FormulaC15H21Br
Molecular Weight281.24 g/mol
Exact Mass280.08
IUPAC Name1-[2-(bromomethyl)-3-methylbut-1-enyl]-4-propan-2-ylbenzene
SMILESCC(C)C(=Cc1ccc(C(C)C)cc1)CBr
InChIInChI=1S/C15H21Br/c1-11(2)14-7-5-13(6-8-14)9-15(10-16)12(3)4/h5-9,11-12H,10H2,1-4H3
InChIKeyKTBRDWPQBOCEDH-UHFFFAOYSA-N
XLogP5.24
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 ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-[2-(bromomethyl)-3-methylbut-1-enyl]-4-propan-2-ylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(bromomethyl)-3-methylbut-1-enyl]-4-cyclopropylbenzene
CID 79976856
4-[(Z)-2-(bromomethyl)-3-methylbut-1-enyl]-2-chloro-1-fluorobenzene
CID 81157319
4-propan-2-ylbenzaldehyde
CID 326
ethane;iodomethane;4-propan-2-ylbenzaldehyde
CID 145474217
2-[(4-propan-2-ylphenyl)methylidene]butanal
CID 79014775
2-[(4-chlorophenyl)methylidene]-3-methylbutan-1-ol
CID 68707841
(Z)-3-methyl-4-(4-propan-2-ylphenyl)but-3-en-2-amine
CID 103091821
3-bromo-1-(4-propan-2-ylphenyl)propane-1,2-dione
CID 82134238
(2E)-2-[(4-propan-2-ylphenyl)methylidene]pentanedioic acid
CID 94770615
2,3-dibromo-5-[2-(bromomethyl)-3-methylbut-1-enyl]furan
CID 79323473
dipropan-2-yl 2-[(4-propan-2-ylphenyl)methylidene]propanedioate
CID 170549900
4-[2-(bromomethyl)-3-methylbut-1-enyl]-1-(difluoromethoxy)-2-ethoxybenzene
CID 79323633

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3-methylbut-1-enyl]-4-propan-2-ylbenzene?
The IUPAC name of 1-[2-(bromomethyl)-3-methylbut-1-enyl]-4-propan-2-ylbenzene (CID 79322960) is 1-[2-(bromomethyl)-3-methylbut-1-enyl]-4-propan-2-ylbenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-3-methylbut-1-enyl]-4-propan-2-ylbenzene?
The canonical SMILES for 1-[2-(bromomethyl)-3-methylbut-1-enyl]-4-propan-2-ylbenzene is CC(C)C(=Cc1ccc(C(C)C)cc1)CBr.
What is the InChIKey of 1-[2-(bromomethyl)-3-methylbut-1-enyl]-4-propan-2-ylbenzene?
The InChIKey is KTBRDWPQBOCEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Br/c1-11(2)14-7-5-13(6-8-14)9-15(10-16)12(3)4/h5-9,11-12H,10H2,1-4H3.
What are the key properties of 1-[2-(bromomethyl)-3-methylbut-1-enyl]-4-propan-2-ylbenzene?
1-[2-(bromomethyl)-3-methylbut-1-enyl]-4-propan-2-ylbenzene has a molecular weight of 281.24 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3-methylbut-1-enyl]-4-propan-2-ylbenzene is sourced from PubChem (CID 79322960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).