4-(2,4-dimethylphenyl)-4-(isocyanatomethyl)oxane

C15H19NO2 — CID 82085811

IUPAC4-(2,4-dimethylphenyl)-4-(isocyanatomethyl)oxane
SMILESCc1ccc(C2(CN=C=O)CCOCC2)c(C)c1
InChIInChI=1S/C15H19NO2/c1-12-3-4-14(13(2)9-12)15(10-16-11-17)5-7-18-8-6-15/h3-4,9H,5-8,10H2,1-2H3
InChIKeyHCNKFJQLYSEALI-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.69
Rot. Bonds3

About 4-(2,4-dimethylphenyl)-4-(isocyanatomethyl)oxane

4-(2,4-dimethylphenyl)-4-(isocyanatomethyl)oxane (PubChem CID 82085811) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)-4-(isocyanatomethyl)oxane.

Molecular Properties

Compound Name4-(2,4-dimethylphenyl)-4-(isocyanatomethyl)oxane
PubChem CID82085811
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Name4-(2,4-dimethylphenyl)-4-(isocyanatomethyl)oxane
SMILESCc1ccc(C2(CN=C=O)CCOCC2)c(C)c1
InChIInChI=1S/C15H19NO2/c1-12-3-4-14(13(2)9-12)15(10-16-11-17)5-7-18-8-6-15/h3-4,9H,5-8,10H2,1-2H3
InChIKeyHCNKFJQLYSEALI-UHFFFAOYSA-N
XLogP2.69
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2,4-dimethylphenyl)oxan-4-yl]-N-methylmethanamine
CID 82475681
1-[1-(isocyanatomethyl)cyclopropyl]-2-methylbenzene
CID 82075290
4-(5-fluoro-2-methoxyphenyl)-4-(isocyanatomethyl)oxane
CID 82091697
2-[1-(isocyanatomethyl)cyclopropyl]-1,3,5-trimethylbenzene
CID 82078628
1-[1-(isocyanatomethyl)cyclopropyl]-4-methylbenzene
CID 82075292
4-(2,5-dimethylphenyl)-4-isocyanatooxane
CID 82082100
[4-(4-chloro-2-methylphenyl)oxan-4-yl]methanamine
CID 83824742
2-[1-(2,4-dimethylphenyl)cyclopentyl]acetic acid
CID 82082492
1-(3,5-dimethylphenyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111081015
4-(aminomethyl)-N-[(2,4-dimethylphenyl)methyl]-N-methyloxane-4-carboxamide
CID 115439217
4-(2,5-dimethylphenyl)oxane-4-carboxylic acid
CID 82620301
4-ethyl-4-(3-methylphenyl)oxane
CID 143442460

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenyl)-4-(isocyanatomethyl)oxane?
The IUPAC name of 4-(2,4-dimethylphenyl)-4-(isocyanatomethyl)oxane (CID 82085811) is 4-(2,4-dimethylphenyl)-4-(isocyanatomethyl)oxane.
What is the SMILES notation for 4-(2,4-dimethylphenyl)-4-(isocyanatomethyl)oxane?
The canonical SMILES for 4-(2,4-dimethylphenyl)-4-(isocyanatomethyl)oxane is Cc1ccc(C2(CN=C=O)CCOCC2)c(C)c1.
What is the InChIKey of 4-(2,4-dimethylphenyl)-4-(isocyanatomethyl)oxane?
The InChIKey is HCNKFJQLYSEALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO2/c1-12-3-4-14(13(2)9-12)15(10-16-11-17)5-7-18-8-6-15/h3-4,9H,5-8,10H2,1-2H3.
What are the key properties of 4-(2,4-dimethylphenyl)-4-(isocyanatomethyl)oxane?
4-(2,4-dimethylphenyl)-4-(isocyanatomethyl)oxane has a molecular weight of 245.32 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dimethylphenyl)-4-(isocyanatomethyl)oxane is sourced from PubChem (CID 82085811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).