1-[1-isocyanato-2-(2-methylphenyl)ethyl]-4-methylbenzene

C17H17NO — CID 82044715

IUPAC1-[1-isocyanato-2-(2-methylphenyl)ethyl]-4-methylbenzene
SMILESCc1ccc(C(Cc2ccccc2C)N=C=O)cc1
InChIInChI=1S/C17H17NO/c1-13-7-9-15(10-8-13)17(18-12-19)11-16-6-4-3-5-14(16)2/h3-10,17H,11H2,1-2H3
InChIKeyVKGLYAGJNPWDCH-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.92
Rot. Bonds4

About 1-[1-isocyanato-2-(2-methylphenyl)ethyl]-4-methylbenzene

1-[1-isocyanato-2-(2-methylphenyl)ethyl]-4-methylbenzene (PubChem CID 82044715) has the molecular formula C17H17NO and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-[1-isocyanato-2-(2-methylphenyl)ethyl]-4-methylbenzene.

Molecular Properties

Compound Name1-[1-isocyanato-2-(2-methylphenyl)ethyl]-4-methylbenzene
PubChem CID82044715
Molecular FormulaC17H17NO
Molecular Weight251.33 g/mol
Exact Mass251.13
IUPAC Name1-[1-isocyanato-2-(2-methylphenyl)ethyl]-4-methylbenzene
SMILESCc1ccc(C(Cc2ccccc2C)N=C=O)cc1
InChIInChI=1S/C17H17NO/c1-13-7-9-15(10-8-13)17(18-12-19)11-16-6-4-3-5-14(16)2/h3-10,17H,11H2,1-2H3
InChIKeyVKGLYAGJNPWDCH-UHFFFAOYSA-N
XLogP3.92
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.92
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'}

Analyze 1-[1-isocyanato-2-(2-methylphenyl)ethyl]-4-methylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-fluoro-4-[1-isocyanato-2-(4-methylphenyl)ethyl]benzene
CID 82044775
1-fluoro-4-(1-isocyanato-2-phenylethyl)benzene
CID 82044468
2-[2,2-bis(4-methylphenyl)ethyl]-1,3-diethylbenzene
CID 57172453
1-ethyl-2-methylbenzene;propane;toluene
CID 159725880
1-(2-chloro-2-phenylethyl)-2-methylbenzene
CID 13075090
1-(2-methylphenyl)-3-(4-methylphenyl)propan-2-ol
CID 55137869
isocyanatobenzene;1-isocyanato-4-methylbenzene
CID 20510749
(2R)-2-hydroxy-3-(2-methylphenyl)propanoic acid
CID 39237237
1,2-diisocyanatoethylbenzene;hydron
CID 174912050
1-(2,2-difluoro-2-isocyanatoethyl)-2-methylbenzene
CID 105450437
methane;1-methyl-2-(2-methylpropyl)benzene
CID 142148493
3-(4-methylphenyl)-2-[(2-methylphenyl)methyl]propan-1-amine
CID 62504004

Frequently Asked Questions

What is the IUPAC name of 1-[1-isocyanato-2-(2-methylphenyl)ethyl]-4-methylbenzene?
The IUPAC name of 1-[1-isocyanato-2-(2-methylphenyl)ethyl]-4-methylbenzene (CID 82044715) is 1-[1-isocyanato-2-(2-methylphenyl)ethyl]-4-methylbenzene.
What is the SMILES notation for 1-[1-isocyanato-2-(2-methylphenyl)ethyl]-4-methylbenzene?
The canonical SMILES for 1-[1-isocyanato-2-(2-methylphenyl)ethyl]-4-methylbenzene is Cc1ccc(C(Cc2ccccc2C)N=C=O)cc1.
What is the InChIKey of 1-[1-isocyanato-2-(2-methylphenyl)ethyl]-4-methylbenzene?
The InChIKey is VKGLYAGJNPWDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO/c1-13-7-9-15(10-8-13)17(18-12-19)11-16-6-4-3-5-14(16)2/h3-10,17H,11H2,1-2H3.
What are the key properties of 1-[1-isocyanato-2-(2-methylphenyl)ethyl]-4-methylbenzene?
1-[1-isocyanato-2-(2-methylphenyl)ethyl]-4-methylbenzene has a molecular weight of 251.33 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-isocyanato-2-(2-methylphenyl)ethyl]-4-methylbenzene is sourced from PubChem (CID 82044715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).