1-[cyclohexyl(isocyanato)methyl]-4-ethylbenzene

C16H21NO — CID 82085183

IUPAC1-[cyclohexyl(isocyanato)methyl]-4-ethylbenzene
SMILESCCc1ccc(C(N=C=O)C2CCCCC2)cc1
InChIInChI=1S/C16H21NO/c1-2-13-8-10-15(11-9-13)16(17-12-18)14-6-4-3-5-7-14/h8-11,14,16H,2-7H2,1H3
InChIKeyIJTGTAXCSVCGPY-UHFFFAOYSA-N
MW243.35 g/mol
LogP4.21
Rot. Bonds4

About 1-[cyclohexyl(isocyanato)methyl]-4-ethylbenzene

1-[cyclohexyl(isocyanato)methyl]-4-ethylbenzene (PubChem CID 82085183) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 1-[cyclohexyl(isocyanato)methyl]-4-ethylbenzene.

Molecular Properties

Compound Name1-[cyclohexyl(isocyanato)methyl]-4-ethylbenzene
PubChem CID82085183
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name1-[cyclohexyl(isocyanato)methyl]-4-ethylbenzene
SMILESCCc1ccc(C(N=C=O)C2CCCCC2)cc1
InChIInChI=1S/C16H21NO/c1-2-13-8-10-15(11-9-13)16(17-12-18)14-6-4-3-5-7-14/h8-11,14,16H,2-7H2,1H3
InChIKeyIJTGTAXCSVCGPY-UHFFFAOYSA-N
XLogP4.21
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

cyclohexyl-(4-ethylphenyl)methanol
CID 60797623
2-cyclopentyl-2-(4-ethylphenyl)acetonitrile
CID 82078345
1-cyclopentyl-1-(4-ethylphenyl)-N-methylmethanamine
CID 43484724
[2-bromo-2-(4-ethylphenyl)ethyl]cycloheptane
CID 114458721
3-[(4-fluorophenyl)-isocyanatomethyl]-1-methylpyrrolidine
CID 105494315
N-[cyclohexyl-(4-ethylphenyl)methyl]propan-1-amine
CID 43496590
(S)-cyclobutyl-(4-ethylphenyl)methanamine;hydrochloride
CID 171230830
2-cycloheptyl-1-(4-ethylphenyl)-N-methylethanamine
CID 114457545
2-(cycloheptylamino)-2-(4-ethylphenyl)acetamide
CID 60997559
1-cyclopentyl-3-[1-(4-ethylphenyl)ethyl]urea
CID 47128258
N-[2-chloro-2-(4-ethylphenyl)ethyl]-N-methylcyclohexanamine
CID 82214367
(1S)-1-cyclohexyl-N-[(4-ethylphenyl)methyl]ethanamine
CID 81387895

Frequently Asked Questions

What is the IUPAC name of 1-[cyclohexyl(isocyanato)methyl]-4-ethylbenzene?
The IUPAC name of 1-[cyclohexyl(isocyanato)methyl]-4-ethylbenzene (CID 82085183) is 1-[cyclohexyl(isocyanato)methyl]-4-ethylbenzene.
What is the SMILES notation for 1-[cyclohexyl(isocyanato)methyl]-4-ethylbenzene?
The canonical SMILES for 1-[cyclohexyl(isocyanato)methyl]-4-ethylbenzene is CCc1ccc(C(N=C=O)C2CCCCC2)cc1.
What is the InChIKey of 1-[cyclohexyl(isocyanato)methyl]-4-ethylbenzene?
The InChIKey is IJTGTAXCSVCGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-2-13-8-10-15(11-9-13)16(17-12-18)14-6-4-3-5-7-14/h8-11,14,16H,2-7H2,1H3.
What are the key properties of 1-[cyclohexyl(isocyanato)methyl]-4-ethylbenzene?
1-[cyclohexyl(isocyanato)methyl]-4-ethylbenzene has a molecular weight of 243.35 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[cyclohexyl(isocyanato)methyl]-4-ethylbenzene is sourced from PubChem (CID 82085183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).