1-bromo-4-[1-(3,3-dimethylbutoxy)-2-iodoethyl]benzene

C14H20BrIO — CID 114774507

IUPAC1-bromo-4-[1-(3,3-dimethylbutoxy)-2-iodoethyl]benzene
SMILESCC(C)(C)CCOC(CI)c1ccc(Br)cc1
InChIInChI=1S/C14H20BrIO/c1-14(2,3)8-9-17-13(10-16)11-4-6-12(15)7-5-11/h4-7,13H,8-10H2,1-3H3
InChIKeyDZGOLTPFUHKRDD-UHFFFAOYSA-N
MW411.12 g/mol
LogP5.38
Rot. Bonds5

About 1-bromo-4-[1-(3,3-dimethylbutoxy)-2-iodoethyl]benzene

1-bromo-4-[1-(3,3-dimethylbutoxy)-2-iodoethyl]benzene (PubChem CID 114774507) has the molecular formula C14H20BrIO and a molecular weight of 411.12 g/mol. Its IUPAC name is 1-bromo-4-[1-(3,3-dimethylbutoxy)-2-iodoethyl]benzene.

Molecular Properties

Compound Name1-bromo-4-[1-(3,3-dimethylbutoxy)-2-iodoethyl]benzene
PubChem CID114774507
Molecular FormulaC14H20BrIO
Molecular Weight411.12 g/mol
Exact Mass409.97
IUPAC Name1-bromo-4-[1-(3,3-dimethylbutoxy)-2-iodoethyl]benzene
SMILESCC(C)(C)CCOC(CI)c1ccc(Br)cc1
InChIInChI=1S/C14H20BrIO/c1-14(2,3)8-9-17-13(10-16)11-4-6-12(15)7-5-11/h4-7,13H,8-10H2,1-3H3
InChIKeyDZGOLTPFUHKRDD-UHFFFAOYSA-N
XLogP5.38
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.12
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-bromo-4-[1-(3,3-dimethylbutoxy)-2-iodoethyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-bromo-4-(1-ethoxy-2-iodoethyl)benzene
CID 114771904
1-bromo-2-[1-(3,3-dimethylbutoxy)-2-iodoethyl]benzene
CID 114774524
1-chloro-3-[1-(3,3-dimethylbutoxy)-2-iodoethyl]benzene
CID 114774490
1-bromo-4-[2-iodo-1-(3-methylbutan-2-yloxy)ethyl]benzene
CID 114774689
1-bromo-4-[1-(cyclopentylmethoxy)-2-iodoethyl]benzene
CID 114774613
1-bromo-4-[1-[(4-chlorophenyl)methoxy]-2-iodoethyl]benzene
CID 114774460
1-bromo-4-(3,3-dimethylbutoxymethyl)benzene
CID 66225376
1-[2-iodo-1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl]-4-methylbenzene
CID 114775095
N-[2-(4-bromophenyl)-2-(2-ethoxyethoxy)ethyl]-2-methylpropan-2-amine
CID 62107369
N-[2-(4-bromophenyl)-2-pentoxyethyl]-2-methylpropan-2-amine
CID 63475206
2-(3,3-dimethylbutoxy)-2-thiophen-2-ylethanamine
CID 66234022
1-fluoro-4-[2-iodo-1-(2-propoxyethoxy)ethyl]benzene
CID 114774140

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[1-(3,3-dimethylbutoxy)-2-iodoethyl]benzene?
The IUPAC name of 1-bromo-4-[1-(3,3-dimethylbutoxy)-2-iodoethyl]benzene (CID 114774507) is 1-bromo-4-[1-(3,3-dimethylbutoxy)-2-iodoethyl]benzene.
What is the SMILES notation for 1-bromo-4-[1-(3,3-dimethylbutoxy)-2-iodoethyl]benzene?
The canonical SMILES for 1-bromo-4-[1-(3,3-dimethylbutoxy)-2-iodoethyl]benzene is CC(C)(C)CCOC(CI)c1ccc(Br)cc1.
What is the InChIKey of 1-bromo-4-[1-(3,3-dimethylbutoxy)-2-iodoethyl]benzene?
The InChIKey is DZGOLTPFUHKRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrIO/c1-14(2,3)8-9-17-13(10-16)11-4-6-12(15)7-5-11/h4-7,13H,8-10H2,1-3H3.
What are the key properties of 1-bromo-4-[1-(3,3-dimethylbutoxy)-2-iodoethyl]benzene?
1-bromo-4-[1-(3,3-dimethylbutoxy)-2-iodoethyl]benzene has a molecular weight of 411.12 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[1-(3,3-dimethylbutoxy)-2-iodoethyl]benzene is sourced from PubChem (CID 114774507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).