2-[(E)-2-bromoethenyl]-4-butoxy-1-methylbenzene

C13H17BrO — CID 121432647

IUPAC2-[(E)-2-bromoethenyl]-4-butoxy-1-methylbenzene
SMILESCCCCOc1ccc(C)c(/C=C/Br)c1
InChIInChI=1S/C13H17BrO/c1-3-4-9-15-13-6-5-11(2)12(10-13)7-8-14/h5-8,10H,3-4,9H2,1-2H3/b8-7+
InChIKeyIBAGYAXOQFKHGU-BQYQJAHWSA-N
MW269.18 g/mol
LogP4.54
Rot. Bonds5

About 2-[(E)-2-bromoethenyl]-4-butoxy-1-methylbenzene

2-[(E)-2-bromoethenyl]-4-butoxy-1-methylbenzene (PubChem CID 121432647) has the molecular formula C13H17BrO and a molecular weight of 269.18 g/mol. Its IUPAC name is 2-[(E)-2-bromoethenyl]-4-butoxy-1-methylbenzene.

Molecular Properties

Compound Name2-[(E)-2-bromoethenyl]-4-butoxy-1-methylbenzene
PubChem CID121432647
Molecular FormulaC13H17BrO
Molecular Weight269.18 g/mol
Exact Mass268.05
IUPAC Name2-[(E)-2-bromoethenyl]-4-butoxy-1-methylbenzene
SMILESCCCCOc1ccc(C)c(/C=C/Br)c1
InChIInChI=1S/C13H17BrO/c1-3-4-9-15-13-6-5-11(2)12(10-13)7-8-14/h5-8,10H,3-4,9H2,1-2H3/b8-7+
InChIKeyIBAGYAXOQFKHGU-BQYQJAHWSA-N
XLogP4.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.18
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[(E)-2-bromoethenyl]-4-butoxy-1-methylbenzene 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

(5-butoxy-2-methylphenyl)methanimine
CID 168997524
1-[(E)-2-bromoethenyl]-2-butoxybenzene
CID 165465465
5-butoxy-2-methylphenol
CID 59445644
2-butoxy-6-methylnaphthalene
CID 58718847
2-fluoro-4-hexoxy-1-methylbenzene
CID 58718900
1,2-dimethyl-4-propoxybenzene
CID 23549082
2-methyl-4-nonoxyaniline
CID 43128997
CID 68585474
CID 68585474
1,3-bis[(Z)-2-bromoethenyl]-5-octoxybenzene
CID 101408171
2-ethyl-4-hexoxy-1-methylbenzene
CID 143189460
4-[4-(3,4-dimethylphenoxy)butoxy]-1,2-dimethylbenzene
CID 2227623
1,3,5-tributoxybenzene
CID 15933337

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-bromoethenyl]-4-butoxy-1-methylbenzene?
The IUPAC name of 2-[(E)-2-bromoethenyl]-4-butoxy-1-methylbenzene (CID 121432647) is 2-[(E)-2-bromoethenyl]-4-butoxy-1-methylbenzene.
What is the SMILES notation for 2-[(E)-2-bromoethenyl]-4-butoxy-1-methylbenzene?
The canonical SMILES for 2-[(E)-2-bromoethenyl]-4-butoxy-1-methylbenzene is CCCCOc1ccc(C)c(/C=C/Br)c1.
What is the InChIKey of 2-[(E)-2-bromoethenyl]-4-butoxy-1-methylbenzene?
The InChIKey is IBAGYAXOQFKHGU-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H17BrO/c1-3-4-9-15-13-6-5-11(2)12(10-13)7-8-14/h5-8,10H,3-4,9H2,1-2H3/b8-7+.
What are the key properties of 2-[(E)-2-bromoethenyl]-4-butoxy-1-methylbenzene?
2-[(E)-2-bromoethenyl]-4-butoxy-1-methylbenzene has a molecular weight of 269.18 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-bromoethenyl]-4-butoxy-1-methylbenzene is sourced from PubChem (CID 121432647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).