1-[1-iodo-2-(3-methylbutoxy)propan-2-yl]-4-propan-2-ylbenzene

C17H27IO — CID 114772950

IUPAC1-[1-iodo-2-(3-methylbutoxy)propan-2-yl]-4-propan-2-ylbenzene
SMILESCC(C)CCOC(C)(CI)c1ccc(C(C)C)cc1
InChIInChI=1S/C17H27IO/c1-13(2)10-11-19-17(5,12-18)16-8-6-15(7-9-16)14(3)4/h6-9,13-14H,10-12H2,1-5H3
InChIKeyBZSQQOVGHTXZNO-UHFFFAOYSA-N
MW374.31 g/mol
LogP5.52
Rot. Bonds7

About 1-[1-iodo-2-(3-methylbutoxy)propan-2-yl]-4-propan-2-ylbenzene

1-[1-iodo-2-(3-methylbutoxy)propan-2-yl]-4-propan-2-ylbenzene (PubChem CID 114772950) has the molecular formula C17H27IO and a molecular weight of 374.31 g/mol. Its IUPAC name is 1-[1-iodo-2-(3-methylbutoxy)propan-2-yl]-4-propan-2-ylbenzene.

Molecular Properties

Compound Name1-[1-iodo-2-(3-methylbutoxy)propan-2-yl]-4-propan-2-ylbenzene
PubChem CID114772950
Molecular FormulaC17H27IO
Molecular Weight374.31 g/mol
Exact Mass374.11
IUPAC Name1-[1-iodo-2-(3-methylbutoxy)propan-2-yl]-4-propan-2-ylbenzene
SMILESCC(C)CCOC(C)(CI)c1ccc(C(C)C)cc1
InChIInChI=1S/C17H27IO/c1-13(2)10-11-19-17(5,12-18)16-8-6-15(7-9-16)14(3)4/h6-9,13-14H,10-12H2,1-5H3
InChIKeyBZSQQOVGHTXZNO-UHFFFAOYSA-N
XLogP5.52
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.31
LogP ≤ 55.52
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'}

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Related Compounds

1-[2-(2-cyclobutylethoxy)-1-iodopropan-2-yl]-4-propan-2-ylbenzene
CID 106204836
1-[1-bromo-2-(4-methylpentoxy)propan-2-yl]-4-propan-2-ylbenzene
CID 114773400
2-[[1-iodo-2-(4-propan-2-ylphenyl)propan-2-yl]oxymethyl]oxolane
CID 114773023
[1-bromo-2-(3-methylbutoxy)propan-2-yl]benzene
CID 114772949
1-[1-bromo-2-[(2-methylpropan-2-yl)oxy]propan-2-yl]-4-propan-2-ylbenzene
CID 114772161
1-(4-tert-butylphenyl)-2-(3-methylbutoxy)ethanamine
CID 43093766
[1-iodo-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]propan-2-yl]benzene
CID 114775088
1-tert-butyl-4-[chloro-(4-propan-2-ylphenyl)methyl]benzene
CID 63431525
2-(4-propan-2-ylphenyl)propan-2-ol
CID 18935
4-N-(4-tert-butylphenyl)-1-N,1-N,4-N-tris(4-propan-2-ylphenyl)benzene-1,4-diamine
CID 172537053
1-tert-butyl-4-(4-propan-2-ylphenyl)benzene;ethane
CID 159065709
2-(4-propan-2-ylphenyl)propan-2-amine;hydrochloride
CID 122163896

Frequently Asked Questions

What is the IUPAC name of 1-[1-iodo-2-(3-methylbutoxy)propan-2-yl]-4-propan-2-ylbenzene?
The IUPAC name of 1-[1-iodo-2-(3-methylbutoxy)propan-2-yl]-4-propan-2-ylbenzene (CID 114772950) is 1-[1-iodo-2-(3-methylbutoxy)propan-2-yl]-4-propan-2-ylbenzene.
What is the SMILES notation for 1-[1-iodo-2-(3-methylbutoxy)propan-2-yl]-4-propan-2-ylbenzene?
The canonical SMILES for 1-[1-iodo-2-(3-methylbutoxy)propan-2-yl]-4-propan-2-ylbenzene is CC(C)CCOC(C)(CI)c1ccc(C(C)C)cc1.
What is the InChIKey of 1-[1-iodo-2-(3-methylbutoxy)propan-2-yl]-4-propan-2-ylbenzene?
The InChIKey is BZSQQOVGHTXZNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27IO/c1-13(2)10-11-19-17(5,12-18)16-8-6-15(7-9-16)14(3)4/h6-9,13-14H,10-12H2,1-5H3.
What are the key properties of 1-[1-iodo-2-(3-methylbutoxy)propan-2-yl]-4-propan-2-ylbenzene?
1-[1-iodo-2-(3-methylbutoxy)propan-2-yl]-4-propan-2-ylbenzene has a molecular weight of 374.31 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-iodo-2-(3-methylbutoxy)propan-2-yl]-4-propan-2-ylbenzene is sourced from PubChem (CID 114772950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).