1-bromo-2-(2-iodoethyl)-5-methoxy-4-propan-2-yloxybenzene

C12H16BrIO2 — CID 16638804

IUPAC1-bromo-2-(2-iodoethyl)-5-methoxy-4-propan-2-yloxybenzene
SMILESCOc1cc(Br)c(CCI)cc1OC(C)C
InChIInChI=1S/C12H16BrIO2/c1-8(2)16-12-6-9(4-5-14)10(13)7-11(12)15-3/h6-8H,4-5H2,1-3H3
InChIKeyKUDJJWRPIFWDAC-UHFFFAOYSA-N
MW399.07 g/mol
LogP4.22
Rot. Bonds5

About 1-bromo-2-(2-iodoethyl)-5-methoxy-4-propan-2-yloxybenzene

1-bromo-2-(2-iodoethyl)-5-methoxy-4-propan-2-yloxybenzene (PubChem CID 16638804) has the molecular formula C12H16BrIO2 and a molecular weight of 399.07 g/mol. Its IUPAC name is 1-bromo-2-(2-iodoethyl)-5-methoxy-4-propan-2-yloxybenzene.

Molecular Properties

Compound Name1-bromo-2-(2-iodoethyl)-5-methoxy-4-propan-2-yloxybenzene
PubChem CID16638804
Molecular FormulaC12H16BrIO2
Molecular Weight399.07 g/mol
Exact Mass397.94
IUPAC Name1-bromo-2-(2-iodoethyl)-5-methoxy-4-propan-2-yloxybenzene
SMILESCOc1cc(Br)c(CCI)cc1OC(C)C
InChIInChI=1S/C12H16BrIO2/c1-8(2)16-12-6-9(4-5-14)10(13)7-11(12)15-3/h6-8H,4-5H2,1-3H3
InChIKeyKUDJJWRPIFWDAC-UHFFFAOYSA-N
XLogP4.22
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.07
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2-bromo-4-methoxy-5-propan-2-yloxyphenyl)-N-methylethanamine
CID 117486828
(2-bromo-4-methoxy-5-propan-2-yloxyphenyl)methanamine
CID 16637954
2-(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)acetonitrile
CID 84812805
1-[(2-bromo-4-methoxy-5-propan-2-yloxyphenyl)methyl]cyclopropan-1-amine
CID 117499584
1,2-diiodo-4-methoxy-5-propan-2-yloxybenzene
CID 11189277
1-bromo-4,5-dimethoxy-2-(2-methylpropyl)benzene
CID 138723532
N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]heptan-1-amine
CID 66535665
5-(2-bromo-4,5-dimethoxyphenyl)-3-methylpentan-1-amine
CID 65301088
N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2,4-dichloroaniline
CID 66542996
N-[(2-bromo-5-methoxy-4-propan-2-yloxyphenyl)methyl]-2-(2,4-dichlorophenyl)ethanamine
CID 66535631
(E)-N-[2-(2-bromo-4,5-dimethoxyphenyl)ethyl]-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 26993496
1-bromo-4,5-dimethoxy-2-[(4-methylphenyl)methyl]benzene
CID 10495980

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(2-iodoethyl)-5-methoxy-4-propan-2-yloxybenzene?
The IUPAC name of 1-bromo-2-(2-iodoethyl)-5-methoxy-4-propan-2-yloxybenzene (CID 16638804) is 1-bromo-2-(2-iodoethyl)-5-methoxy-4-propan-2-yloxybenzene.
What is the SMILES notation for 1-bromo-2-(2-iodoethyl)-5-methoxy-4-propan-2-yloxybenzene?
The canonical SMILES for 1-bromo-2-(2-iodoethyl)-5-methoxy-4-propan-2-yloxybenzene is COc1cc(Br)c(CCI)cc1OC(C)C.
What is the InChIKey of 1-bromo-2-(2-iodoethyl)-5-methoxy-4-propan-2-yloxybenzene?
The InChIKey is KUDJJWRPIFWDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrIO2/c1-8(2)16-12-6-9(4-5-14)10(13)7-11(12)15-3/h6-8H,4-5H2,1-3H3.
What are the key properties of 1-bromo-2-(2-iodoethyl)-5-methoxy-4-propan-2-yloxybenzene?
1-bromo-2-(2-iodoethyl)-5-methoxy-4-propan-2-yloxybenzene has a molecular weight of 399.07 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(2-iodoethyl)-5-methoxy-4-propan-2-yloxybenzene is sourced from PubChem (CID 16638804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).