1-bromo-4-(2-methylbutoxymethyl)benzene

C12H17BrO — CID 91725368

IUPAC1-bromo-4-(2-methylbutoxymethyl)benzene
SMILESCCC(C)COCc1ccc(Br)cc1
InChIInChI=1S/C12H17BrO/c1-3-10(2)8-14-9-11-4-6-12(13)7-5-11/h4-7,10H,3,8-9H2,1-2H3
InChIKeyGJDFBCDKANDZOU-UHFFFAOYSA-N
MW257.17 g/mol
LogP4.01
Rot. Bonds5

About 1-bromo-4-(2-methylbutoxymethyl)benzene

1-bromo-4-(2-methylbutoxymethyl)benzene (PubChem CID 91725368) has the molecular formula C12H17BrO and a molecular weight of 257.17 g/mol. Its IUPAC name is 1-bromo-4-(2-methylbutoxymethyl)benzene.

Molecular Properties

Compound Name1-bromo-4-(2-methylbutoxymethyl)benzene
PubChem CID91725368
Molecular FormulaC12H17BrO
Molecular Weight257.17 g/mol
Exact Mass256.05
IUPAC Name1-bromo-4-(2-methylbutoxymethyl)benzene
SMILESCCC(C)COCc1ccc(Br)cc1
InChIInChI=1S/C12H17BrO/c1-3-10(2)8-14-9-11-4-6-12(13)7-5-11/h4-7,10H,3,8-9H2,1-2H3
InChIKeyGJDFBCDKANDZOU-UHFFFAOYSA-N
XLogP4.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.17
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(2-methylbutoxymethyl)benzene?
The IUPAC name of 1-bromo-4-(2-methylbutoxymethyl)benzene (CID 91725368) is 1-bromo-4-(2-methylbutoxymethyl)benzene.
What is the SMILES notation for 1-bromo-4-(2-methylbutoxymethyl)benzene?
The canonical SMILES for 1-bromo-4-(2-methylbutoxymethyl)benzene is CCC(C)COCc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-(2-methylbutoxymethyl)benzene?
The InChIKey is GJDFBCDKANDZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrO/c1-3-10(2)8-14-9-11-4-6-12(13)7-5-11/h4-7,10H,3,8-9H2,1-2H3.
What are the key properties of 1-bromo-4-(2-methylbutoxymethyl)benzene?
1-bromo-4-(2-methylbutoxymethyl)benzene has a molecular weight of 257.17 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-(2-methylbutoxymethyl)benzene is sourced from PubChem (CID 91725368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).