1-[1-(4,4-dimethylcyclohexyl)oxy-2-iodoethyl]-3-methylbenzene

C17H25IO — CID 114775187

IUPAC1-[1-(4,4-dimethylcyclohexyl)oxy-2-iodoethyl]-3-methylbenzene
SMILESCc1cccc(C(CI)OC2CCC(C)(C)CC2)c1
InChIInChI=1S/C17H25IO/c1-13-5-4-6-14(11-13)16(12-18)19-15-7-9-17(2,3)10-8-15/h4-6,11,15-16H,7-10,12H2,1-3H3
InChIKeyMZPOIQOZHSMGHH-UHFFFAOYSA-N
MW372.29 g/mol
LogP5.46
Rot. Bonds4

About 1-[1-(4,4-dimethylcyclohexyl)oxy-2-iodoethyl]-3-methylbenzene

1-[1-(4,4-dimethylcyclohexyl)oxy-2-iodoethyl]-3-methylbenzene (PubChem CID 114775187) has the molecular formula C17H25IO and a molecular weight of 372.29 g/mol. Its IUPAC name is 1-[1-(4,4-dimethylcyclohexyl)oxy-2-iodoethyl]-3-methylbenzene.

Molecular Properties

Compound Name1-[1-(4,4-dimethylcyclohexyl)oxy-2-iodoethyl]-3-methylbenzene
PubChem CID114775187
Molecular FormulaC17H25IO
Molecular Weight372.29 g/mol
Exact Mass372.10
IUPAC Name1-[1-(4,4-dimethylcyclohexyl)oxy-2-iodoethyl]-3-methylbenzene
SMILESCc1cccc(C(CI)OC2CCC(C)(C)CC2)c1
InChIInChI=1S/C17H25IO/c1-13-5-4-6-14(11-13)16(12-18)19-15-7-9-17(2,3)10-8-15/h4-6,11,15-16H,7-10,12H2,1-3H3
InChIKeyMZPOIQOZHSMGHH-UHFFFAOYSA-N
XLogP5.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.29
LogP ≤ 55.46
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-[1-(4,4-dimethylcyclohexyl)oxy-2-iodoethyl]-2-methoxybenzene
CID 114775179
2-(3-chlorophenyl)-2-(4,4-dimethylcyclohexyl)oxyethanamine
CID 114340592
1-chloro-3-(1-cyclopentyloxy-2-iodoethyl)benzene
CID 114772471
N-[2-cyclopentyloxy-2-(3-methylphenyl)ethyl]-2-methylpropan-2-amine
CID 62108431
1-[2-iodo-1-(2-methoxyethoxy)ethyl]-3-methylbenzene
CID 114773155
1-fluoro-3-[2-iodo-1-(3-methoxycyclohexyl)oxyethyl]benzene
CID 114774271
2-(3,4-dimethylcyclohexyl)oxy-N-methyl-2-(3-methylphenyl)ethanamine
CID 64745158
2-(3-methylcyclohexyl)oxy-2-(3-methylphenyl)ethanamine
CID 55020520
1-bromo-3-[2-iodo-1-(3-methoxycyclohexyl)oxyethyl]benzene
CID 114774280
2-(cyclopropylmethoxy)-N-methyl-2-(3-methylphenyl)ethanamine
CID 62106439
1-[2-bromo-1-(cyclohexylmethoxy)ethyl]-3-methylbenzene
CID 55193250
1-cyclopentyloxy-1-(3-methylphenyl)propan-2-amine
CID 55020466

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4,4-dimethylcyclohexyl)oxy-2-iodoethyl]-3-methylbenzene?
The IUPAC name of 1-[1-(4,4-dimethylcyclohexyl)oxy-2-iodoethyl]-3-methylbenzene (CID 114775187) is 1-[1-(4,4-dimethylcyclohexyl)oxy-2-iodoethyl]-3-methylbenzene.
What is the SMILES notation for 1-[1-(4,4-dimethylcyclohexyl)oxy-2-iodoethyl]-3-methylbenzene?
The canonical SMILES for 1-[1-(4,4-dimethylcyclohexyl)oxy-2-iodoethyl]-3-methylbenzene is Cc1cccc(C(CI)OC2CCC(C)(C)CC2)c1.
What is the InChIKey of 1-[1-(4,4-dimethylcyclohexyl)oxy-2-iodoethyl]-3-methylbenzene?
The InChIKey is MZPOIQOZHSMGHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25IO/c1-13-5-4-6-14(11-13)16(12-18)19-15-7-9-17(2,3)10-8-15/h4-6,11,15-16H,7-10,12H2,1-3H3.
What are the key properties of 1-[1-(4,4-dimethylcyclohexyl)oxy-2-iodoethyl]-3-methylbenzene?
1-[1-(4,4-dimethylcyclohexyl)oxy-2-iodoethyl]-3-methylbenzene has a molecular weight of 372.29 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4,4-dimethylcyclohexyl)oxy-2-iodoethyl]-3-methylbenzene is sourced from PubChem (CID 114775187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).