1-(1-bromo-3,3-dimethylbutyl)-2,3,4-trimethoxybenzene

C15H23BrO3 — CID 61096002

IUPAC1-(1-bromo-3,3-dimethylbutyl)-2,3,4-trimethoxybenzene
SMILESCOc1ccc(C(Br)CC(C)(C)C)c(OC)c1OC
InChIInChI=1S/C15H23BrO3/c1-15(2,3)9-11(16)10-7-8-12(17-4)14(19-6)13(10)18-5/h7-8,11H,9H2,1-6H3
InChIKeySONQFJUUJJKZQN-UHFFFAOYSA-N
MW331.25 g/mol
LogP4.58
Rot. Bonds5

About 1-(1-bromo-3,3-dimethylbutyl)-2,3,4-trimethoxybenzene

1-(1-bromo-3,3-dimethylbutyl)-2,3,4-trimethoxybenzene (PubChem CID 61096002) has the molecular formula C15H23BrO3 and a molecular weight of 331.25 g/mol. Its IUPAC name is 1-(1-bromo-3,3-dimethylbutyl)-2,3,4-trimethoxybenzene.

Molecular Properties

Compound Name1-(1-bromo-3,3-dimethylbutyl)-2,3,4-trimethoxybenzene
PubChem CID61096002
Molecular FormulaC15H23BrO3
Molecular Weight331.25 g/mol
Exact Mass330.08
IUPAC Name1-(1-bromo-3,3-dimethylbutyl)-2,3,4-trimethoxybenzene
SMILESCOc1ccc(C(Br)CC(C)(C)C)c(OC)c1OC
InChIInChI=1S/C15H23BrO3/c1-15(2,3)9-11(16)10-7-8-12(17-4)14(19-6)13(10)18-5/h7-8,11H,9H2,1-6H3
InChIKeySONQFJUUJJKZQN-UHFFFAOYSA-N
XLogP4.58
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.25
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(dibromomethyl)-2,3,4-trimethoxybenzene
CID 87568528
1-(1-bromoethyl)-2,3,4-trimethoxybenzene
CID 61096403
4-bromo-2-(1-bromo-3,3-dimethylbutyl)-1-methoxybenzene
CID 63435538
4,4-dimethyl-1-(2,3,4-trimethoxyphenyl)pentan-1-amine
CID 115850047
3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-ol
CID 61082565
(1S)-3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-amine;hydrochloride
CID 171219378
1-(4-bromo-3-methylbutan-2-yl)-2,3,4-trimethoxybenzene
CID 83934039
1-(1-bromo-3,3-dimethylbutyl)-2-fluoro-4,5-dimethoxybenzene
CID 63447865
2-[2-bromo-2-(2,3,4-trimethoxyphenyl)ethyl]-1H-imidazole
CID 61095780
4-methoxy-4-methyl-1-(2,3,4-trimethoxyphenyl)pentan-1-ol
CID 103028273
2-methoxy-2-(2,3,4-trimethoxyphenyl)ethanamine
CID 66070513
(2R)-2-amino-2-(2,3,4-trimethoxyphenyl)ethanol
CID 42579797

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromo-3,3-dimethylbutyl)-2,3,4-trimethoxybenzene?
The IUPAC name of 1-(1-bromo-3,3-dimethylbutyl)-2,3,4-trimethoxybenzene (CID 61096002) is 1-(1-bromo-3,3-dimethylbutyl)-2,3,4-trimethoxybenzene.
What is the SMILES notation for 1-(1-bromo-3,3-dimethylbutyl)-2,3,4-trimethoxybenzene?
The canonical SMILES for 1-(1-bromo-3,3-dimethylbutyl)-2,3,4-trimethoxybenzene is COc1ccc(C(Br)CC(C)(C)C)c(OC)c1OC.
What is the InChIKey of 1-(1-bromo-3,3-dimethylbutyl)-2,3,4-trimethoxybenzene?
The InChIKey is SONQFJUUJJKZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrO3/c1-15(2,3)9-11(16)10-7-8-12(17-4)14(19-6)13(10)18-5/h7-8,11H,9H2,1-6H3.
What are the key properties of 1-(1-bromo-3,3-dimethylbutyl)-2,3,4-trimethoxybenzene?
1-(1-bromo-3,3-dimethylbutyl)-2,3,4-trimethoxybenzene has a molecular weight of 331.25 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromo-3,3-dimethylbutyl)-2,3,4-trimethoxybenzene is sourced from PubChem (CID 61096002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).