1-isocyanato-1-phenylhexan-1-ol

C13H17NO2 — CID 155127926

IUPAC1-isocyanato-1-phenylhexan-1-ol
SMILESCCCCCC(O)(N=C=O)c1ccccc1
InChIInChI=1S/C13H17NO2/c1-2-3-7-10-13(16,14-11-15)12-8-5-4-6-9-12/h4-6,8-9,16H,2-3,7,10H2,1H3
InChIKeyJAQDDDXUQPUMDB-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.75
Rot. Bonds6

About 1-isocyanato-1-phenylhexan-1-ol

1-isocyanato-1-phenylhexan-1-ol (PubChem CID 155127926) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 1-isocyanato-1-phenylhexan-1-ol.

Molecular Properties

Compound Name1-isocyanato-1-phenylhexan-1-ol
PubChem CID155127926
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name1-isocyanato-1-phenylhexan-1-ol
SMILESCCCCCC(O)(N=C=O)c1ccccc1
InChIInChI=1S/C13H17NO2/c1-2-3-7-10-13(16,14-11-15)12-8-5-4-6-9-12/h4-6,8-9,16H,2-3,7,10H2,1H3
InChIKeyJAQDDDXUQPUMDB-UHFFFAOYSA-N
XLogP2.75
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Aminophenylethanol
CID 13388400
Nitrophenyl ethanol
CID 15940161
(1Rs)-3-methyl-amino-1-phenylpropan-1-ol
CID 17772148
Phenylpropolamine
CID 18941745
Phenylmethanolisocyanate
CID 21494127
Aminobenzhydrolbasen
CID 23284265
(1R)-1-amino-1-phenylethanol
CID 53678696
Phenyloktanolamin
CID 118588766
Phenylethalamine
CID 129635526
Phenyl-amino-propanol-hydrochlorid
CID 129637020
Nitrophenylbutanol
CID 129793353
1-Amino-1-(2-fluorophenyl)-3-methylbutan-1-ol
CID 70516309

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-1-phenylhexan-1-ol?
The IUPAC name of 1-isocyanato-1-phenylhexan-1-ol (CID 155127926) is 1-isocyanato-1-phenylhexan-1-ol.
What is the SMILES notation for 1-isocyanato-1-phenylhexan-1-ol?
The canonical SMILES for 1-isocyanato-1-phenylhexan-1-ol is CCCCCC(O)(N=C=O)c1ccccc1.
What is the InChIKey of 1-isocyanato-1-phenylhexan-1-ol?
The InChIKey is JAQDDDXUQPUMDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-2-3-7-10-13(16,14-11-15)12-8-5-4-6-9-12/h4-6,8-9,16H,2-3,7,10H2,1H3.
What are the key properties of 1-isocyanato-1-phenylhexan-1-ol?
1-isocyanato-1-phenylhexan-1-ol has a molecular weight of 219.28 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-1-phenylhexan-1-ol is sourced from PubChem (CID 155127926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).