1-(bromomethyl)-4-(3,3-dimethylbutoxy)benzene

C13H19BrO — CID 63534329

IUPAC1-(bromomethyl)-4-(3,3-dimethylbutoxy)benzene
SMILESCC(C)(C)CCOc1ccc(CBr)cc1
InChIInChI=1S/C13H19BrO/c1-13(2,3)8-9-15-12-6-4-11(10-14)5-7-12/h4-7H,8-10H2,1-3H3
InChIKeyRKKLSGIETNZEOI-UHFFFAOYSA-N
MW271.20 g/mol
LogP4.40
Rot. Bonds4

About 1-(bromomethyl)-4-(3,3-dimethylbutoxy)benzene

1-(bromomethyl)-4-(3,3-dimethylbutoxy)benzene (PubChem CID 63534329) has the molecular formula C13H19BrO and a molecular weight of 271.20 g/mol. Its IUPAC name is 1-(bromomethyl)-4-(3,3-dimethylbutoxy)benzene.

Molecular Properties

Compound Name1-(bromomethyl)-4-(3,3-dimethylbutoxy)benzene
PubChem CID63534329
Molecular FormulaC13H19BrO
Molecular Weight271.20 g/mol
Exact Mass270.06
IUPAC Name1-(bromomethyl)-4-(3,3-dimethylbutoxy)benzene
SMILESCC(C)(C)CCOc1ccc(CBr)cc1
InChIInChI=1S/C13H19BrO/c1-13(2,3)8-9-15-12-6-4-11(10-14)5-7-12/h4-7H,8-10H2,1-3H3
InChIKeyRKKLSGIETNZEOI-UHFFFAOYSA-N
XLogP4.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.20
LogP ≤ 54.40
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

4-[4-(bromomethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65253458
1-(bromomethyl)-4-[2-[2-[2-[4-(bromomethyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene
CID 59116280
1-(bromomethyl)-4-(4-methoxybutoxy)benzene
CID 102137908
1-(bromomethyl)-4-(4-propoxyphenoxy)benzene
CID 107087461
1-(bromomethyl)-4-[2-(4-methylphenyl)ethoxy]benzene
CID 59435282
1-butoxy-4-(3,3-dimethylbutyl)benzene
CID 167030877
2-bromo-5-(3,3-dimethylbutoxy)pyridine
CID 102670859
1,3-bis(3,3-dimethylbutoxy)benzene
CID 69310955
[4-(bromomethyl)phenyl]-(4-butoxyphenyl)diazene
CID 101188432
1-butan-2-yl-4-(3,3-dimethylbutoxy)benzene
CID 70947393
1-(bromomethyl)-4-(4-ethoxyphenoxy)benzene
CID 107086638
4-(4-ethylphenoxy)-2-methylbutan-2-amine
CID 28917779

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-(3,3-dimethylbutoxy)benzene?
The IUPAC name of 1-(bromomethyl)-4-(3,3-dimethylbutoxy)benzene (CID 63534329) is 1-(bromomethyl)-4-(3,3-dimethylbutoxy)benzene.
What is the SMILES notation for 1-(bromomethyl)-4-(3,3-dimethylbutoxy)benzene?
The canonical SMILES for 1-(bromomethyl)-4-(3,3-dimethylbutoxy)benzene is CC(C)(C)CCOc1ccc(CBr)cc1.
What is the InChIKey of 1-(bromomethyl)-4-(3,3-dimethylbutoxy)benzene?
The InChIKey is RKKLSGIETNZEOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO/c1-13(2,3)8-9-15-12-6-4-11(10-14)5-7-12/h4-7H,8-10H2,1-3H3.
What are the key properties of 1-(bromomethyl)-4-(3,3-dimethylbutoxy)benzene?
1-(bromomethyl)-4-(3,3-dimethylbutoxy)benzene has a molecular weight of 271.20 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-(3,3-dimethylbutoxy)benzene is sourced from PubChem (CID 63534329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).