3-[4-ethyl-1-(iodomethyl)cyclohexyl]oxypropylbenzene

C18H27IO — CID 114773857

IUPAC3-[4-ethyl-1-(iodomethyl)cyclohexyl]oxypropylbenzene
SMILESCCC1CCC(CI)(OCCCc2ccccc2)CC1
InChIInChI=1S/C18H27IO/c1-2-16-10-12-18(15-19,13-11-16)20-14-6-9-17-7-4-3-5-8-17/h3-5,7-8,16H,2,6,9-15H2,1H3
InChIKeyNLPBHJBILXQPFB-UHFFFAOYSA-N
MW386.32 g/mol
LogP5.41
Rot. Bonds7

About 3-[4-ethyl-1-(iodomethyl)cyclohexyl]oxypropylbenzene

3-[4-ethyl-1-(iodomethyl)cyclohexyl]oxypropylbenzene (PubChem CID 114773857) has the molecular formula C18H27IO and a molecular weight of 386.32 g/mol. Its IUPAC name is 3-[4-ethyl-1-(iodomethyl)cyclohexyl]oxypropylbenzene.

Molecular Properties

Compound Name3-[4-ethyl-1-(iodomethyl)cyclohexyl]oxypropylbenzene
PubChem CID114773857
Molecular FormulaC18H27IO
Molecular Weight386.32 g/mol
Exact Mass386.11
IUPAC Name3-[4-ethyl-1-(iodomethyl)cyclohexyl]oxypropylbenzene
SMILESCCC1CCC(CI)(OCCCc2ccccc2)CC1
InChIInChI=1S/C18H27IO/c1-2-16-10-12-18(15-19,13-11-16)20-14-6-9-17-7-4-3-5-8-17/h3-5,7-8,16H,2,6,9-15H2,1H3
InChIKeyNLPBHJBILXQPFB-UHFFFAOYSA-N
XLogP5.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.32
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(bromomethyl)-4-ethylcyclohexyl]oxypropylbenzene
CID 63474419
3-[1-(iodomethyl)cyclopentyl]oxypropylbenzene
CID 114773849
4-ethyl-1-(2-phenylethyl)cyclohexan-1-amine
CID 60799381
N-[[3-methyl-1-(3-phenylpropoxy)cyclohexyl]methyl]ethanamine
CID 63473773
3-ethyl-1-(3-phenylpropyl)cyclopentan-1-amine
CID 64513874
N-[(4-ethylcyclohexyl)methyl]-2-phenylethanamine
CID 55192739
1-cyclopropyloxy-4-ethyl-1-(iodomethyl)cyclohexane
CID 165495011
1-hexoxy-1-(iodomethyl)-4-methylcyclohexane
CID 114773514
3-(3-phenylpropoxy)-N-propylpropan-1-amine
CID 62485607
[1-(iodomethyl)cyclohexyl]oxymethylbenzene
CID 114772517
3-[2-(cyclopropylmethoxy)ethoxy]propylbenzene
CID 54112131
1-[(benzylamino)methyl]-4-ethylcyclohexan-1-ol
CID 62772640

Frequently Asked Questions

What is the IUPAC name of 3-[4-ethyl-1-(iodomethyl)cyclohexyl]oxypropylbenzene?
The IUPAC name of 3-[4-ethyl-1-(iodomethyl)cyclohexyl]oxypropylbenzene (CID 114773857) is 3-[4-ethyl-1-(iodomethyl)cyclohexyl]oxypropylbenzene.
What is the SMILES notation for 3-[4-ethyl-1-(iodomethyl)cyclohexyl]oxypropylbenzene?
The canonical SMILES for 3-[4-ethyl-1-(iodomethyl)cyclohexyl]oxypropylbenzene is CCC1CCC(CI)(OCCCc2ccccc2)CC1.
What is the InChIKey of 3-[4-ethyl-1-(iodomethyl)cyclohexyl]oxypropylbenzene?
The InChIKey is NLPBHJBILXQPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27IO/c1-2-16-10-12-18(15-19,13-11-16)20-14-6-9-17-7-4-3-5-8-17/h3-5,7-8,16H,2,6,9-15H2,1H3.
What are the key properties of 3-[4-ethyl-1-(iodomethyl)cyclohexyl]oxypropylbenzene?
3-[4-ethyl-1-(iodomethyl)cyclohexyl]oxypropylbenzene has a molecular weight of 386.32 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-ethyl-1-(iodomethyl)cyclohexyl]oxypropylbenzene is sourced from PubChem (CID 114773857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).