1-(4-isocyanatophenyl)-2-(4-methylpiperazin-1-yl)ethanol

C14H19N3O2 — CID 169353698

IUPAC1-(4-isocyanatophenyl)-2-(4-methylpiperazin-1-yl)ethanol
SMILESCN1CCN(CC(O)c2ccc(N=C=O)cc2)CC1
InChIInChI=1S/C14H19N3O2/c1-16-6-8-17(9-7-16)10-14(19)12-2-4-13(5-3-12)15-11-18/h2-5,14,19H,6-10H2,1H3
InChIKeyZADHISJXJHNJSD-UHFFFAOYSA-N
MW261.32 g/mol
LogP0.93
Rot. Bonds4

About 1-(4-isocyanatophenyl)-2-(4-methylpiperazin-1-yl)ethanol

1-(4-isocyanatophenyl)-2-(4-methylpiperazin-1-yl)ethanol (PubChem CID 169353698) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-(4-isocyanatophenyl)-2-(4-methylpiperazin-1-yl)ethanol.

Molecular Properties

Compound Name1-(4-isocyanatophenyl)-2-(4-methylpiperazin-1-yl)ethanol
PubChem CID169353698
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name1-(4-isocyanatophenyl)-2-(4-methylpiperazin-1-yl)ethanol
SMILESCN1CCN(CC(O)c2ccc(N=C=O)cc2)CC1
InChIInChI=1S/C14H19N3O2/c1-16-6-8-17(9-7-16)10-14(19)12-2-4-13(5-3-12)15-11-18/h2-5,14,19H,6-10H2,1H3
InChIKeyZADHISJXJHNJSD-UHFFFAOYSA-N
XLogP0.93
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-isocyanatophenyl)-2-(4-methylpiperazin-1-yl)ethanol?
The IUPAC name of 1-(4-isocyanatophenyl)-2-(4-methylpiperazin-1-yl)ethanol (CID 169353698) is 1-(4-isocyanatophenyl)-2-(4-methylpiperazin-1-yl)ethanol.
What is the SMILES notation for 1-(4-isocyanatophenyl)-2-(4-methylpiperazin-1-yl)ethanol?
The canonical SMILES for 1-(4-isocyanatophenyl)-2-(4-methylpiperazin-1-yl)ethanol is CN1CCN(CC(O)c2ccc(N=C=O)cc2)CC1.
What is the InChIKey of 1-(4-isocyanatophenyl)-2-(4-methylpiperazin-1-yl)ethanol?
The InChIKey is ZADHISJXJHNJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-16-6-8-17(9-7-16)10-14(19)12-2-4-13(5-3-12)15-11-18/h2-5,14,19H,6-10H2,1H3.
What are the key properties of 1-(4-isocyanatophenyl)-2-(4-methylpiperazin-1-yl)ethanol?
1-(4-isocyanatophenyl)-2-(4-methylpiperazin-1-yl)ethanol has a molecular weight of 261.32 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-isocyanatophenyl)-2-(4-methylpiperazin-1-yl)ethanol is sourced from PubChem (CID 169353698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).