1-(3-bromo-2,2-dimethylpropoxy)-2-prop-2-enylbenzene

C14H19BrO — CID 64994697

IUPAC1-(3-bromo-2,2-dimethylpropoxy)-2-prop-2-enylbenzene
SMILESC=CCc1ccccc1OCC(C)(C)CBr
InChIInChI=1S/C14H19BrO/c1-4-7-12-8-5-6-9-13(12)16-11-14(2,3)10-15/h4-6,8-9H,1,7,10-11H2,2-3H3
InChIKeySCBRYIXADCXWNI-UHFFFAOYSA-N
MW283.21 g/mol
LogP4.22
Rot. Bonds6

About 1-(3-bromo-2,2-dimethylpropoxy)-2-prop-2-enylbenzene

1-(3-bromo-2,2-dimethylpropoxy)-2-prop-2-enylbenzene (PubChem CID 64994697) has the molecular formula C14H19BrO and a molecular weight of 283.21 g/mol. Its IUPAC name is 1-(3-bromo-2,2-dimethylpropoxy)-2-prop-2-enylbenzene.

Molecular Properties

Compound Name1-(3-bromo-2,2-dimethylpropoxy)-2-prop-2-enylbenzene
PubChem CID64994697
Molecular FormulaC14H19BrO
Molecular Weight283.21 g/mol
Exact Mass282.06
IUPAC Name1-(3-bromo-2,2-dimethylpropoxy)-2-prop-2-enylbenzene
SMILESC=CCc1ccccc1OCC(C)(C)CBr
InChIInChI=1S/C14H19BrO/c1-4-7-12-8-5-6-9-13(12)16-11-14(2,3)10-15/h4-6,8-9H,1,7,10-11H2,2-3H3
InChIKeySCBRYIXADCXWNI-UHFFFAOYSA-N
XLogP4.22
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.21
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(bromomethyl)-2-ethylbutoxy]-2-prop-2-enylbenzene
CID 64998365
methyl 2,2-dimethyl-3-(2-prop-2-enylphenoxy)propanoate
CID 79622880
1-(3-bromo-2,2-dimethylpropoxy)-2-ethoxybenzene
CID 64995079
1-(methylsulfanylmethoxy)-2-prop-2-enylbenzene
CID 14224427
1-bromo-2-[(2-prop-2-enylphenoxy)methyl]benzene
CID 91655599
1-(3-bromo-2,2-dimethylpropoxy)-2-propan-2-ylbenzene
CID 64995447
1-[methyl-(2-prop-2-enylphenoxy)phosphoryl]oxy-2-prop-2-enylbenzene
CID 87155986
N,N-dimethyl-3-(2-prop-2-enylphenoxy)propan-1-amine
CID 2184313
2-(2-prop-2-enylphenoxy)ethanamine chloride
CID 21228786
2-[(2-prop-2-enylphenoxy)methyl]prop-2-en-1-amine
CID 103074650
2-[2-(2-prop-2-enylphenoxy)ethoxy]benzenecarbothioamide
CID 22684964
1-(2-prop-2-enylphenoxy)pentan-2-one
CID 62044058

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2,2-dimethylpropoxy)-2-prop-2-enylbenzene?
The IUPAC name of 1-(3-bromo-2,2-dimethylpropoxy)-2-prop-2-enylbenzene (CID 64994697) is 1-(3-bromo-2,2-dimethylpropoxy)-2-prop-2-enylbenzene.
What is the SMILES notation for 1-(3-bromo-2,2-dimethylpropoxy)-2-prop-2-enylbenzene?
The canonical SMILES for 1-(3-bromo-2,2-dimethylpropoxy)-2-prop-2-enylbenzene is C=CCc1ccccc1OCC(C)(C)CBr.
What is the InChIKey of 1-(3-bromo-2,2-dimethylpropoxy)-2-prop-2-enylbenzene?
The InChIKey is SCBRYIXADCXWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrO/c1-4-7-12-8-5-6-9-13(12)16-11-14(2,3)10-15/h4-6,8-9H,1,7,10-11H2,2-3H3.
What are the key properties of 1-(3-bromo-2,2-dimethylpropoxy)-2-prop-2-enylbenzene?
1-(3-bromo-2,2-dimethylpropoxy)-2-prop-2-enylbenzene has a molecular weight of 283.21 g/mol, XLogP of 4.22, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2,2-dimethylpropoxy)-2-prop-2-enylbenzene is sourced from PubChem (CID 64994697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).