1-bromo-4-(3,3-dimethylbutoxymethyl)benzene

C13H19BrO — CID 66225376

IUPAC1-bromo-4-(3,3-dimethylbutoxymethyl)benzene
SMILESCC(C)(C)CCOCc1ccc(Br)cc1
InChIInChI=1S/C13H19BrO/c1-13(2,3)8-9-15-10-11-4-6-12(14)7-5-11/h4-7H,8-10H2,1-3H3
InChIKeyQZFSRUFROULYML-UHFFFAOYSA-N
MW271.20 g/mol
LogP4.40
Rot. Bonds4

About 1-bromo-4-(3,3-dimethylbutoxymethyl)benzene

1-bromo-4-(3,3-dimethylbutoxymethyl)benzene (PubChem CID 66225376) has the molecular formula C13H19BrO and a molecular weight of 271.20 g/mol. Its IUPAC name is 1-bromo-4-(3,3-dimethylbutoxymethyl)benzene.

Molecular Properties

Compound Name1-bromo-4-(3,3-dimethylbutoxymethyl)benzene
PubChem CID66225376
Molecular FormulaC13H19BrO
Molecular Weight271.20 g/mol
Exact Mass270.06
IUPAC Name1-bromo-4-(3,3-dimethylbutoxymethyl)benzene
SMILESCC(C)(C)CCOCc1ccc(Br)cc1
InChIInChI=1S/C13H19BrO/c1-13(2,3)8-9-15-10-11-4-6-12(14)7-5-11/h4-7H,8-10H2,1-3H3
InChIKeyQZFSRUFROULYML-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-bromo-4-[3-[(4-bromophenyl)methoxy]propoxymethyl]benzene
CID 101050292
4-(3,3-dimethylbutoxymethyl)benzoic acid
CID 66232430
4-(3,3-dimethylbutoxymethyl)benzonitrile
CID 66232713
1-bromo-4-(2,2-dibromopropoxymethyl)benzene
CID 67833437
2-[2-[(4-bromophenyl)methoxy]ethyl]-2-methylbut-3-en-1-ol
CID 122228540
1-bromo-4-[2-[(4-bromophenyl)methoxy]propan-2-yloxymethyl]benzene
CID 154634128
3-[(4-bromophenyl)methoxy]-N-methylpropan-1-amine
CID 82831550
2-[(4-bromophenyl)methoxy]-N-ethylethanamine
CID 62337818
3-[(4-bromophenyl)methoxy]-2,2-dimethylpropane-1-thiol
CID 82827410
1-bromo-4-(2-cyclobutylethoxymethyl)benzene
CID 106203728
4-[(4-bromophenyl)methoxy]-2-(4-hydroxyphenoxy)-2-methylbutanoic acid
CID 70537207
1-[2-[2-[2-[2-[2-[2-[2-[2-(3,3-dimethylbutoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-3,3-dimethylbutane
CID 153439578

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-(3,3-dimethylbutoxymethyl)benzene?
The IUPAC name of 1-bromo-4-(3,3-dimethylbutoxymethyl)benzene (CID 66225376) is 1-bromo-4-(3,3-dimethylbutoxymethyl)benzene.
What is the SMILES notation for 1-bromo-4-(3,3-dimethylbutoxymethyl)benzene?
The canonical SMILES for 1-bromo-4-(3,3-dimethylbutoxymethyl)benzene is CC(C)(C)CCOCc1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-(3,3-dimethylbutoxymethyl)benzene?
The InChIKey is QZFSRUFROULYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrO/c1-13(2,3)8-9-15-10-11-4-6-12(14)7-5-11/h4-7H,8-10H2,1-3H3.
What are the key properties of 1-bromo-4-(3,3-dimethylbutoxymethyl)benzene?
1-bromo-4-(3,3-dimethylbutoxymethyl)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-bromo-4-(3,3-dimethylbutoxymethyl)benzene is sourced from PubChem (CID 66225376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).