1-[1-(cyclohexylmethoxy)-2-iodoethyl]-4-methoxybenzene

C16H23IO2 — CID 114773998

IUPAC1-[1-(cyclohexylmethoxy)-2-iodoethyl]-4-methoxybenzene
SMILESCOc1ccc(C(CI)OCC2CCCCC2)cc1
InChIInChI=1S/C16H23IO2/c1-18-15-9-7-14(8-10-15)16(11-17)19-12-13-5-3-2-4-6-13/h7-10,13,16H,2-6,11-12H2,1H3
InChIKeyQBQQUYJBXXSYOH-UHFFFAOYSA-N
MW374.26 g/mol
LogP4.77
Rot. Bonds6

About 1-[1-(cyclohexylmethoxy)-2-iodoethyl]-4-methoxybenzene

1-[1-(cyclohexylmethoxy)-2-iodoethyl]-4-methoxybenzene (PubChem CID 114773998) has the molecular formula C16H23IO2 and a molecular weight of 374.26 g/mol. Its IUPAC name is 1-[1-(cyclohexylmethoxy)-2-iodoethyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[1-(cyclohexylmethoxy)-2-iodoethyl]-4-methoxybenzene
PubChem CID114773998
Molecular FormulaC16H23IO2
Molecular Weight374.26 g/mol
Exact Mass374.07
IUPAC Name1-[1-(cyclohexylmethoxy)-2-iodoethyl]-4-methoxybenzene
SMILESCOc1ccc(C(CI)OCC2CCCCC2)cc1
InChIInChI=1S/C16H23IO2/c1-18-15-9-7-14(8-10-15)16(11-17)19-12-13-5-3-2-4-6-13/h7-10,13,16H,2-6,11-12H2,1H3
InChIKeyQBQQUYJBXXSYOH-UHFFFAOYSA-N
XLogP4.77
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.26
LogP ≤ 54.77
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-(cyclohexylmethoxy)-N-ethyl-2-(4-methoxyphenyl)ethanamine
CID 62384236
1-bromo-4-[1-(cyclopentylmethoxy)-2-iodoethyl]benzene
CID 114774613
2-(cyclohexylmethoxy)-1-(4-methoxyphenyl)ethanamine
CID 55066538
2-(cyclopentylmethoxy)-1-(4-methoxyphenyl)ethanamine
CID 66323024
2-(cyclohexylmethoxy)-2-(3-methoxyphenyl)ethanamine
CID 62383844
(1S)-N-(cyclohexylmethyl)-1-(4-methoxyphenyl)ethanamine
CID 81371290
1-[1-(cyclohexylmethoxy)-2-iodoethyl]-2-methylbenzene
CID 114773988
1-[2-bromo-1-(cyclopentylmethoxy)ethyl]-4-methylbenzene
CID 66321621
2-(4-chlorophenyl)-2-(cyclopentylmethoxy)ethanamine
CID 66322375
2-(cyclopentylmethoxy)-2-(4-fluorophenyl)-N-methylethanamine
CID 66323116
1-(cyclopropylmethoxy)-1-(4-methoxyphenyl)butan-2-amine
CID 55015865
N-[2-(cyclopentylmethoxy)-2-(4-methylphenyl)ethyl]cyclopropanamine
CID 66322051

Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclohexylmethoxy)-2-iodoethyl]-4-methoxybenzene?
The IUPAC name of 1-[1-(cyclohexylmethoxy)-2-iodoethyl]-4-methoxybenzene (CID 114773998) is 1-[1-(cyclohexylmethoxy)-2-iodoethyl]-4-methoxybenzene.
What is the SMILES notation for 1-[1-(cyclohexylmethoxy)-2-iodoethyl]-4-methoxybenzene?
The canonical SMILES for 1-[1-(cyclohexylmethoxy)-2-iodoethyl]-4-methoxybenzene is COc1ccc(C(CI)OCC2CCCCC2)cc1.
What is the InChIKey of 1-[1-(cyclohexylmethoxy)-2-iodoethyl]-4-methoxybenzene?
The InChIKey is QBQQUYJBXXSYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23IO2/c1-18-15-9-7-14(8-10-15)16(11-17)19-12-13-5-3-2-4-6-13/h7-10,13,16H,2-6,11-12H2,1H3.
What are the key properties of 1-[1-(cyclohexylmethoxy)-2-iodoethyl]-4-methoxybenzene?
1-[1-(cyclohexylmethoxy)-2-iodoethyl]-4-methoxybenzene has a molecular weight of 374.26 g/mol, XLogP of 4.77, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclohexylmethoxy)-2-iodoethyl]-4-methoxybenzene is sourced from PubChem (CID 114773998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).