ethane;1-isocyanato-4-(2-phenylethyl)benzene

C19H25NO — CID 157152622

IUPACethane;1-isocyanato-4-(2-phenylethyl)benzene
SMILESCC.CC.O=C=Nc1ccc(CCc2ccccc2)cc1
InChIInChI=1S/C15H13NO.2C2H6/c17-12-16-15-10-8-14(9-11-15)7-6-13-4-2-1-3-5-13;2*1-2/h1-5,8-11H,6-7H2;2*1-2H3
InChIKeyALKVJLWZDYHZMU-UHFFFAOYSA-N
MW283.42 g/mol
LogP5.49
Rot. Bonds4

About ethane;1-isocyanato-4-(2-phenylethyl)benzene

ethane;1-isocyanato-4-(2-phenylethyl)benzene (PubChem CID 157152622) has the molecular formula C19H25NO and a molecular weight of 283.42 g/mol. Its IUPAC name is ethane;1-isocyanato-4-(2-phenylethyl)benzene.

Molecular Properties

Compound Nameethane;1-isocyanato-4-(2-phenylethyl)benzene
PubChem CID157152622
Molecular FormulaC19H25NO
Molecular Weight283.42 g/mol
Exact Mass283.19
IUPAC Nameethane;1-isocyanato-4-(2-phenylethyl)benzene
SMILESCC.CC.O=C=Nc1ccc(CCc2ccccc2)cc1
InChIInChI=1S/C15H13NO.2C2H6/c17-12-16-15-10-8-14(9-11-15)7-6-13-4-2-1-3-5-13;2*1-2/h1-5,8-11H,6-7H2;2*1-2H3
InChIKeyALKVJLWZDYHZMU-UHFFFAOYSA-N
XLogP5.49
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.42
LogP ≤ 55.49
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

benzene;ethane;isocyanatobenzene;propane
CID 158706801
(15N)isocyanatobenzene
CID 71309417
1-isocyanato-4-(2-phenylethylsulfanyloxy)benzene
CID 88763994
1-isocyanato-4-octadecylbenzene
CID 89155729
isocyanatobenzene;1-isocyanato-4-methylbenzene
CID 20510749
benzene;ethane;isocyanatobenzene;propane;toluene
CID 163539879
1,4-bis[(4-isocyanatophenyl)methyl]benzene;methylimino(oxo)methane;molecular iodine
CID 160640449
N-(4-isocyanatophenyl)-3-phenylpropanamide
CID 169352700
isocyanatobenzene;methylsulfanylmethane
CID 160823908
1-isocyanato-4-(4-phenylphenyl)benzene
CID 146595382
ethane;methane;2-phenylethylbenzene
CID 158652330
1,2-bis[(4-isocyanatophenyl)methyl]benzene isocyanate
CID 21477409

Frequently Asked Questions

What is the IUPAC name of ethane;1-isocyanato-4-(2-phenylethyl)benzene?
The IUPAC name of ethane;1-isocyanato-4-(2-phenylethyl)benzene (CID 157152622) is ethane;1-isocyanato-4-(2-phenylethyl)benzene.
What is the SMILES notation for ethane;1-isocyanato-4-(2-phenylethyl)benzene?
The canonical SMILES for ethane;1-isocyanato-4-(2-phenylethyl)benzene is CC.CC.O=C=Nc1ccc(CCc2ccccc2)cc1.
What is the InChIKey of ethane;1-isocyanato-4-(2-phenylethyl)benzene?
The InChIKey is ALKVJLWZDYHZMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO.2C2H6/c17-12-16-15-10-8-14(9-11-15)7-6-13-4-2-1-3-5-13;2*1-2/h1-5,8-11H,6-7H2;2*1-2H3.
What are the key properties of ethane;1-isocyanato-4-(2-phenylethyl)benzene?
ethane;1-isocyanato-4-(2-phenylethyl)benzene has a molecular weight of 283.42 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-isocyanato-4-(2-phenylethyl)benzene is sourced from PubChem (CID 157152622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).