1-[2-(bromomethyl)but-1-enyl]-2-ethoxybenzene

C13H17BrO — CID 79324457

IUPAC1-[2-(bromomethyl)but-1-enyl]-2-ethoxybenzene
SMILESCCOc1ccccc1C=C(CC)CBr
InChIInChI=1S/C13H17BrO/c1-3-11(10-14)9-12-7-5-6-8-13(12)15-4-2/h5-9H,3-4,10H2,1-2H3
InChIKeyIQJOMLQTUIFDCM-UHFFFAOYSA-N
MW269.18 g/mol
LogP4.27
Rot. Bonds5

About 1-[2-(bromomethyl)but-1-enyl]-2-ethoxybenzene

1-[2-(bromomethyl)but-1-enyl]-2-ethoxybenzene (PubChem CID 79324457) has the molecular formula C13H17BrO and a molecular weight of 269.18 g/mol. Its IUPAC name is 1-[2-(bromomethyl)but-1-enyl]-2-ethoxybenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)but-1-enyl]-2-ethoxybenzene
PubChem CID79324457
Molecular FormulaC13H17BrO
Molecular Weight269.18 g/mol
Exact Mass268.05
IUPAC Name1-[2-(bromomethyl)but-1-enyl]-2-ethoxybenzene
SMILESCCOc1ccccc1C=C(CC)CBr
InChIInChI=1S/C13H17BrO/c1-3-11(10-14)9-12-7-5-6-8-13(12)15-4-2/h5-9H,3-4,10H2,1-2H3
InChIKeyIQJOMLQTUIFDCM-UHFFFAOYSA-N
XLogP4.27
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 ≤ 54.27
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

(E)-3-(2-ethoxyphenyl)-2-phenylprop-2-enal
CID 94269992
2-ethoxybenzaldehyde;hydrofluoride
CID 157329385
[(E)-2-(2-ethoxyphenyl)ethenyl]boronic acid
CID 81222532
1-[2-(bromomethyl)but-1-enyl]-2,3,4-trimethoxybenzene
CID 79324290
chloro-[(2-ethoxyphenyl)methylidene]ruthenium
CID 58568266
2-[[2-(trifluoromethoxy)phenyl]methylidene]butan-1-ol
CID 79334281
ethyl 2-benzamido-3-(2-ethoxyphenyl)prop-2-enoate
CID 4038214
diethyl 2-[(2-ethoxyphenyl)methylidene]butanedioate
CID 176898227
1-[2-(chloromethyl)but-1-enyl]-2-(difluoromethoxy)benzene
CID 79334225
1-[2-(bromomethyl)-3-methylbut-1-enyl]-2-prop-2-enoxybenzene
CID 79323305
N-[2-[(2-prop-2-enoxyphenyl)methylidene]butyl]cyclopropanamine
CID 79330119
N-(2-methylpropyl)-2-[(2-prop-2-enoxyphenyl)methylidene]butan-1-amine
CID 79330139

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)but-1-enyl]-2-ethoxybenzene?
The IUPAC name of 1-[2-(bromomethyl)but-1-enyl]-2-ethoxybenzene (CID 79324457) is 1-[2-(bromomethyl)but-1-enyl]-2-ethoxybenzene.
What is the SMILES notation for 1-[2-(bromomethyl)but-1-enyl]-2-ethoxybenzene?
The canonical SMILES for 1-[2-(bromomethyl)but-1-enyl]-2-ethoxybenzene is CCOc1ccccc1C=C(CC)CBr.
What is the InChIKey of 1-[2-(bromomethyl)but-1-enyl]-2-ethoxybenzene?
The InChIKey is IQJOMLQTUIFDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO/c1-3-11(10-14)9-12-7-5-6-8-13(12)15-4-2/h5-9H,3-4,10H2,1-2H3.
What are the key properties of 1-[2-(bromomethyl)but-1-enyl]-2-ethoxybenzene?
1-[2-(bromomethyl)but-1-enyl]-2-ethoxybenzene has a molecular weight of 269.18 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)but-1-enyl]-2-ethoxybenzene is sourced from PubChem (CID 79324457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).