1-(3-bromo-2-methylprop-1-enyl)-2-propan-2-yloxybenzene

C13H17BrO — CID 79324011

IUPAC1-(3-bromo-2-methylprop-1-enyl)-2-propan-2-yloxybenzene
SMILESCC(=Cc1ccccc1OC(C)C)CBr
InChIInChI=1S/C13H17BrO/c1-10(2)15-13-7-5-4-6-12(13)8-11(3)9-14/h4-8,10H,9H2,1-3H3
InChIKeyKFAQFCUAFVEYRP-UHFFFAOYSA-N
MW269.18 g/mol
LogP4.27
Rot. Bonds4

About 1-(3-bromo-2-methylprop-1-enyl)-2-propan-2-yloxybenzene

1-(3-bromo-2-methylprop-1-enyl)-2-propan-2-yloxybenzene (PubChem CID 79324011) has the molecular formula C13H17BrO and a molecular weight of 269.18 g/mol. Its IUPAC name is 1-(3-bromo-2-methylprop-1-enyl)-2-propan-2-yloxybenzene.

Molecular Properties

Compound Name1-(3-bromo-2-methylprop-1-enyl)-2-propan-2-yloxybenzene
PubChem CID79324011
Molecular FormulaC13H17BrO
Molecular Weight269.18 g/mol
Exact Mass268.05
IUPAC Name1-(3-bromo-2-methylprop-1-enyl)-2-propan-2-yloxybenzene
SMILESCC(=Cc1ccccc1OC(C)C)CBr
InChIInChI=1S/C13H17BrO/c1-10(2)15-13-7-5-4-6-12(13)8-11(3)9-14/h4-8,10H,9H2,1-3H3
InChIKeyKFAQFCUAFVEYRP-UHFFFAOYSA-N
XLogP4.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
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

(Z)-2-acetamido-3-(2-propan-2-yloxyphenyl)prop-2-enoic acid
CID 54846652
ethyl 3-oxo-2-[(2-propan-2-yloxyphenyl)methylidene]butanoate
CID 70607821
N-ethyl-3-methyl-2-[(2-propan-2-yloxyphenyl)methylidene]butan-1-amine
CID 79339603
1-(3-bromo-2-methylprop-1-enyl)naphthalene
CID 79323656
1-(4-methyl-2-nitropent-1-enyl)-2-propan-2-yloxybenzene
CID 76949363
N-methyl-3-(2-propan-2-yloxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 170814793
1-[2-(bromomethyl)-3-methylbut-1-enyl]-3-methoxy-2-propan-2-yloxybenzene
CID 79323643
N,N'-bis[(E)-(2-propan-2-yloxyphenyl)methylideneamino]oxamide
CID 5334919
1-[2-(bromomethyl)-3-methylbut-1-enyl]-2-prop-2-enoxybenzene
CID 79323305
carbanide;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium
CID 20816790
1-[(Z)-3-chloro-2-methylprop-1-enyl]-2-methoxybenzene
CID 131589016
3-(2-methoxyphenyl)-2-methylprop-2-en-1-amine
CID 79329267

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-methylprop-1-enyl)-2-propan-2-yloxybenzene?
The IUPAC name of 1-(3-bromo-2-methylprop-1-enyl)-2-propan-2-yloxybenzene (CID 79324011) is 1-(3-bromo-2-methylprop-1-enyl)-2-propan-2-yloxybenzene.
What is the SMILES notation for 1-(3-bromo-2-methylprop-1-enyl)-2-propan-2-yloxybenzene?
The canonical SMILES for 1-(3-bromo-2-methylprop-1-enyl)-2-propan-2-yloxybenzene is CC(=Cc1ccccc1OC(C)C)CBr.
What is the InChIKey of 1-(3-bromo-2-methylprop-1-enyl)-2-propan-2-yloxybenzene?
The InChIKey is KFAQFCUAFVEYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO/c1-10(2)15-13-7-5-4-6-12(13)8-11(3)9-14/h4-8,10H,9H2,1-3H3.
What are the key properties of 1-(3-bromo-2-methylprop-1-enyl)-2-propan-2-yloxybenzene?
1-(3-bromo-2-methylprop-1-enyl)-2-propan-2-yloxybenzene has a molecular weight of 269.18 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-methylprop-1-enyl)-2-propan-2-yloxybenzene is sourced from PubChem (CID 79324011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).