1-[2-(bromomethyl)-3-methylbutoxy]-2-butan-2-ylbenzene

C16H25BrO — CID 65012453

IUPAC1-[2-(bromomethyl)-3-methylbutoxy]-2-butan-2-ylbenzene
SMILESCCC(C)c1ccccc1OCC(CBr)C(C)C
InChIInChI=1S/C16H25BrO/c1-5-13(4)15-8-6-7-9-16(15)18-11-14(10-17)12(2)3/h6-9,12-14H,5,10-11H2,1-4H3
InChIKeyBUDMXPDAXPUGKC-UHFFFAOYSA-N
MW313.28 g/mol
LogP5.25
Rot. Bonds7

About 1-[2-(bromomethyl)-3-methylbutoxy]-2-butan-2-ylbenzene

1-[2-(bromomethyl)-3-methylbutoxy]-2-butan-2-ylbenzene (PubChem CID 65012453) has the molecular formula C16H25BrO and a molecular weight of 313.28 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3-methylbutoxy]-2-butan-2-ylbenzene.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3-methylbutoxy]-2-butan-2-ylbenzene
PubChem CID65012453
Molecular FormulaC16H25BrO
Molecular Weight313.28 g/mol
Exact Mass312.11
IUPAC Name1-[2-(bromomethyl)-3-methylbutoxy]-2-butan-2-ylbenzene
SMILESCCC(C)c1ccccc1OCC(CBr)C(C)C
InChIInChI=1S/C16H25BrO/c1-5-13(4)15-8-6-7-9-16(15)18-11-14(10-17)12(2)3/h6-9,12-14H,5,10-11H2,1-4H3
InChIKeyBUDMXPDAXPUGKC-UHFFFAOYSA-N
XLogP5.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.28
LogP ≤ 55.25
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

1-[2-(bromomethyl)-3-methylbutoxy]-2-ethoxybenzene
CID 65011814
1-[2-(bromomethyl)-3-methylbutoxy]-2-methylsulfanylbenzene
CID 65011771
1-[2-(bromomethyl)-3-methylbutoxy]-2-phenylbenzene
CID 65011760
1-(2-butan-2-ylphenoxy)-N-methylpentan-2-amine
CID 62042987
2-(2-butan-2-ylphenoxy)-1-phenylethanamine
CID 43099395
4-(2-butan-2-ylphenoxy)butan-2-amine
CID 43118978
2-(2-butan-2-ylphenoxy)ethanolate
CID 164822470
1-butan-2-yl-2-(trifluoromethoxy)benzene;ethane
CID 142580959
4-[2-[(2R)-butan-2-yl]phenoxy]-N,N-diethylbutan-1-amine
CID 2298137
tris(2-butan-2-ylphenyl) phosphite
CID 18519322
[(2R)-3-[2-[(2S)-butan-2-yl]phenoxy]-2-hydroxypropyl]-tert-butylazanium
CID 7025134
1-(2-butan-2-ylphenoxy)-3-(2,3,3-trimethylbutan-2-ylamino)propan-2-ol
CID 5000223

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3-methylbutoxy]-2-butan-2-ylbenzene?
The IUPAC name of 1-[2-(bromomethyl)-3-methylbutoxy]-2-butan-2-ylbenzene (CID 65012453) is 1-[2-(bromomethyl)-3-methylbutoxy]-2-butan-2-ylbenzene.
What is the SMILES notation for 1-[2-(bromomethyl)-3-methylbutoxy]-2-butan-2-ylbenzene?
The canonical SMILES for 1-[2-(bromomethyl)-3-methylbutoxy]-2-butan-2-ylbenzene is CCC(C)c1ccccc1OCC(CBr)C(C)C.
What is the InChIKey of 1-[2-(bromomethyl)-3-methylbutoxy]-2-butan-2-ylbenzene?
The InChIKey is BUDMXPDAXPUGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25BrO/c1-5-13(4)15-8-6-7-9-16(15)18-11-14(10-17)12(2)3/h6-9,12-14H,5,10-11H2,1-4H3.
What are the key properties of 1-[2-(bromomethyl)-3-methylbutoxy]-2-butan-2-ylbenzene?
1-[2-(bromomethyl)-3-methylbutoxy]-2-butan-2-ylbenzene has a molecular weight of 313.28 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3-methylbutoxy]-2-butan-2-ylbenzene is sourced from PubChem (CID 65012453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).