[2-iodo-1-(4-methylphenyl)ethoxy]cycloheptane

C16H23IO — CID 114773753

IUPAC[2-iodo-1-(4-methylphenyl)ethoxy]cycloheptane
SMILESCc1ccc(C(CI)OC2CCCCCC2)cc1
InChIInChI=1S/C16H23IO/c1-13-8-10-14(11-9-13)16(12-17)18-15-6-4-2-3-5-7-15/h8-11,15-16H,2-7,12H2,1H3
InChIKeyAEMVKKOZCXOYKG-UHFFFAOYSA-N
MW358.26 g/mol
LogP5.21
Rot. Bonds4

About [2-iodo-1-(4-methylphenyl)ethoxy]cycloheptane

[2-iodo-1-(4-methylphenyl)ethoxy]cycloheptane (PubChem CID 114773753) has the molecular formula C16H23IO and a molecular weight of 358.26 g/mol. Its IUPAC name is [2-iodo-1-(4-methylphenyl)ethoxy]cycloheptane.

Molecular Properties

Compound Name[2-iodo-1-(4-methylphenyl)ethoxy]cycloheptane
PubChem CID114773753
Molecular FormulaC16H23IO
Molecular Weight358.26 g/mol
Exact Mass358.08
IUPAC Name[2-iodo-1-(4-methylphenyl)ethoxy]cycloheptane
SMILESCc1ccc(C(CI)OC2CCCCCC2)cc1
InChIInChI=1S/C16H23IO/c1-13-8-10-14(11-9-13)16(12-17)18-15-6-4-2-3-5-7-15/h8-11,15-16H,2-7,12H2,1H3
InChIKeyAEMVKKOZCXOYKG-UHFFFAOYSA-N
XLogP5.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.26
LogP ≤ 55.21
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-chloro-4-(1-cyclobutyloxy-2-iodoethyl)benzene
CID 114773972
1-[2-iodo-1-(3,3,5-trimethylcyclohexyl)oxyethyl]-4-methylbenzene
CID 114773330
1-fluoro-4-[2-iodo-1-(3-methylcyclohexyl)oxyethyl]benzene
CID 114773618
1-chloro-3-(1-cyclopentyloxy-2-iodoethyl)benzene
CID 114772471
[2-iodo-1-(3-methoxycyclohexyl)oxyethyl]benzene
CID 114774282
1-[1-(4,4-dimethylcyclohexyl)oxy-2-iodoethyl]-3-methylbenzene
CID 114775187
N-methyl-2-(4-methylcyclohexyl)oxy-2-(4-methylphenyl)ethanamine
CID 62108098
3-cyclohexyloxy-3-phenylpropan-1-amine
CID 115002872
1-chloro-2-(1-cyclopentyloxy-2-iodoethyl)benzene
CID 114772493
N-[2-(cyclopentylmethoxy)-2-(4-methylphenyl)ethyl]cyclopropanamine
CID 66322051
N-[2-cyclohexyloxy-2-(4-fluorophenyl)ethyl]propan-2-amine
CID 62108612
N-[2-(4-chlorophenyl)-2-cycloheptyloxyethyl]propan-2-amine
CID 63475562

Frequently Asked Questions

What is the IUPAC name of [2-iodo-1-(4-methylphenyl)ethoxy]cycloheptane?
The IUPAC name of [2-iodo-1-(4-methylphenyl)ethoxy]cycloheptane (CID 114773753) is [2-iodo-1-(4-methylphenyl)ethoxy]cycloheptane.
What is the SMILES notation for [2-iodo-1-(4-methylphenyl)ethoxy]cycloheptane?
The canonical SMILES for [2-iodo-1-(4-methylphenyl)ethoxy]cycloheptane is Cc1ccc(C(CI)OC2CCCCCC2)cc1.
What is the InChIKey of [2-iodo-1-(4-methylphenyl)ethoxy]cycloheptane?
The InChIKey is AEMVKKOZCXOYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23IO/c1-13-8-10-14(11-9-13)16(12-17)18-15-6-4-2-3-5-7-15/h8-11,15-16H,2-7,12H2,1H3.
What are the key properties of [2-iodo-1-(4-methylphenyl)ethoxy]cycloheptane?
[2-iodo-1-(4-methylphenyl)ethoxy]cycloheptane has a molecular weight of 358.26 g/mol, XLogP of 5.21, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-iodo-1-(4-methylphenyl)ethoxy]cycloheptane is sourced from PubChem (CID 114773753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).