2-[(2-bromophenoxy)methyl]-3,3-dimethylbutan-1-ol

C13H19BrO2 — CID 117242366

IUPAC2-[(2-bromophenoxy)methyl]-3,3-dimethylbutan-1-ol
SMILESCC(C)(C)C(CO)COc1ccccc1Br
InChIInChI=1S/C13H19BrO2/c1-13(2,3)10(8-15)9-16-12-7-5-4-6-11(12)14/h4-7,10,15H,8-9H2,1-3H3
InChIKeyIWQFJVJVPQVYEY-UHFFFAOYSA-N
MW287.20 g/mol
LogP3.48
Rot. Bonds4

About 2-[(2-bromophenoxy)methyl]-3,3-dimethylbutan-1-ol

2-[(2-bromophenoxy)methyl]-3,3-dimethylbutan-1-ol (PubChem CID 117242366) has the molecular formula C13H19BrO2 and a molecular weight of 287.20 g/mol. Its IUPAC name is 2-[(2-bromophenoxy)methyl]-3,3-dimethylbutan-1-ol.

Molecular Properties

Compound Name2-[(2-bromophenoxy)methyl]-3,3-dimethylbutan-1-ol
PubChem CID117242366
Molecular FormulaC13H19BrO2
Molecular Weight287.20 g/mol
Exact Mass286.06
IUPAC Name2-[(2-bromophenoxy)methyl]-3,3-dimethylbutan-1-ol
SMILESCC(C)(C)C(CO)COc1ccccc1Br
InChIInChI=1S/C13H19BrO2/c1-13(2,3)10(8-15)9-16-12-7-5-4-6-11(12)14/h4-7,10,15H,8-9H2,1-3H3
InChIKeyIWQFJVJVPQVYEY-UHFFFAOYSA-N
XLogP3.48
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-1-(2-bromophenoxy)propan-2-ol
CID 106933011
1-bromo-2-[(2S)-3-chloro-2-methylpropoxy]benzene
CID 86611005
1-bromo-2-(2-chloropropoxy)benzene
CID 22752746
2-(2-bromophenoxy)-1-pyridin-2-ylethanol
CID 117241374
3-(2-bromophenoxy)-2-cyclopentylpropan-1-ol
CID 117245811
3-[2-(hydroxymethyl)-3,3-dimethylbutoxy]phenol
CID 117242401
1-bromo-2-(3,3-dimethylbutoxy)benzene
CID 63530273
1-(2-bromophenoxy)-4-methoxybutan-2-ol
CID 117236731
2-[(2-bromophenoxy)methyl]-4-methoxybutanoic acid
CID 117237009
N-[1-(2-bromophenoxy)propan-2-yl]acetamide
CID 69419717
3,3-dimethyl-2-[(2-methylphenoxy)methyl]butan-1-amine
CID 117242353
(2R)-1-(2-bromophenoxy)-3-[[(2S)-2-hydroxypropyl]-[(2R)-2-hydroxypropyl]amino]propan-2-ol
CID 98734889

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenoxy)methyl]-3,3-dimethylbutan-1-ol?
The IUPAC name of 2-[(2-bromophenoxy)methyl]-3,3-dimethylbutan-1-ol (CID 117242366) is 2-[(2-bromophenoxy)methyl]-3,3-dimethylbutan-1-ol.
What is the SMILES notation for 2-[(2-bromophenoxy)methyl]-3,3-dimethylbutan-1-ol?
The canonical SMILES for 2-[(2-bromophenoxy)methyl]-3,3-dimethylbutan-1-ol is CC(C)(C)C(CO)COc1ccccc1Br.
What is the InChIKey of 2-[(2-bromophenoxy)methyl]-3,3-dimethylbutan-1-ol?
The InChIKey is IWQFJVJVPQVYEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO2/c1-13(2,3)10(8-15)9-16-12-7-5-4-6-11(12)14/h4-7,10,15H,8-9H2,1-3H3.
What are the key properties of 2-[(2-bromophenoxy)methyl]-3,3-dimethylbutan-1-ol?
2-[(2-bromophenoxy)methyl]-3,3-dimethylbutan-1-ol has a molecular weight of 287.20 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenoxy)methyl]-3,3-dimethylbutan-1-ol is sourced from PubChem (CID 117242366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).