1-(1-isocyanatoethyl)-2-propylbenzene

C12H15NO — CID 105443728

IUPAC1-(1-isocyanatoethyl)-2-propylbenzene
SMILESCCCc1ccccc1C(C)N=C=O
InChIInChI=1S/C12H15NO/c1-3-6-11-7-4-5-8-12(11)10(2)13-9-14/h4-5,7-8,10H,3,6H2,1-2H3
InChIKeyUOZLTVKUZROFSX-UHFFFAOYSA-N
MW189.26 g/mol
LogP3.04
Rot. Bonds4

About 1-(1-isocyanatoethyl)-2-propylbenzene

1-(1-isocyanatoethyl)-2-propylbenzene (PubChem CID 105443728) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 1-(1-isocyanatoethyl)-2-propylbenzene.

Molecular Properties

Compound Name1-(1-isocyanatoethyl)-2-propylbenzene
PubChem CID105443728
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name1-(1-isocyanatoethyl)-2-propylbenzene
SMILESCCCc1ccccc1C(C)N=C=O
InChIInChI=1S/C12H15NO/c1-3-6-11-7-4-5-8-12(11)10(2)13-9-14/h4-5,7-8,10H,3,6H2,1-2H3
InChIKeyUOZLTVKUZROFSX-UHFFFAOYSA-N
XLogP3.04
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 53.04
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

2-ethyl-1-(1-isocyanatoethyl)-4-(trifluoromethyl)benzene
CID 154659547
N-methyl-2-(2-propylphenyl)propan-1-amine
CID 105425339
1-(1-phenylpropan-2-yl)-2-propylbenzene
CID 18968363
1-butyl-2-[1-(2-butylphenyl)ethyl]benzene
CID 19828902
1-[(E)-hex-4-en-2-yl]-2-propylbenzene
CID 145391504
2-(1-isocyanatobutyl)phenol
CID 155128075
N'-[2,6-di(propan-2-yl)phenyl]-N-(2-propan-2-yl-6-propylphenyl)methanediimine
CID 141391254
1-ethyl-2-isocyanato-3-propylbenzene
CID 54335177
bis(2-butylphenyl)methylphosphane
CID 90110024
2-(1-isocyanatopentyl)phenol
CID 155127952
1-fluoro-2-(2-isocyanatopropyl)benzene
CID 55268813
2-amino-2-methyl-1-(2-propylphenyl)propane-1-thiol
CID 155137314

Frequently Asked Questions

What is the IUPAC name of 1-(1-isocyanatoethyl)-2-propylbenzene?
The IUPAC name of 1-(1-isocyanatoethyl)-2-propylbenzene (CID 105443728) is 1-(1-isocyanatoethyl)-2-propylbenzene.
What is the SMILES notation for 1-(1-isocyanatoethyl)-2-propylbenzene?
The canonical SMILES for 1-(1-isocyanatoethyl)-2-propylbenzene is CCCc1ccccc1C(C)N=C=O.
What is the InChIKey of 1-(1-isocyanatoethyl)-2-propylbenzene?
The InChIKey is UOZLTVKUZROFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-3-6-11-7-4-5-8-12(11)10(2)13-9-14/h4-5,7-8,10H,3,6H2,1-2H3.
What are the key properties of 1-(1-isocyanatoethyl)-2-propylbenzene?
1-(1-isocyanatoethyl)-2-propylbenzene has a molecular weight of 189.26 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-isocyanatoethyl)-2-propylbenzene is sourced from PubChem (CID 105443728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).