2-(4-isocyanato-N-methylanilino)ethanol

C10H12N2O2 — CID 169353633

IUPAC2-(4-isocyanato-N-methylanilino)ethanol
SMILESCN(CCO)c1ccc(N=C=O)cc1
InChIInChI=1S/C10H12N2O2/c1-12(6-7-13)10-4-2-9(3-5-10)11-8-14/h2-5,13H,6-7H2,1H3
InChIKeyROXHKSDFIJIXQT-UHFFFAOYSA-N
MW192.22 g/mol
LogP1.08
Rot. Bonds4

About 2-(4-isocyanato-N-methylanilino)ethanol

2-(4-isocyanato-N-methylanilino)ethanol (PubChem CID 169353633) has the molecular formula C10H12N2O2 and a molecular weight of 192.22 g/mol. Its IUPAC name is 2-(4-isocyanato-N-methylanilino)ethanol.

Molecular Properties

Compound Name2-(4-isocyanato-N-methylanilino)ethanol
PubChem CID169353633
Molecular FormulaC10H12N2O2
Molecular Weight192.22 g/mol
Exact Mass192.09
IUPAC Name2-(4-isocyanato-N-methylanilino)ethanol
SMILESCN(CCO)c1ccc(N=C=O)cc1
InChIInChI=1S/C10H12N2O2/c1-12(6-7-13)10-4-2-9(3-5-10)11-8-14/h2-5,13H,6-7H2,1H3
InChIKeyROXHKSDFIJIXQT-UHFFFAOYSA-N
XLogP1.08
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-[N-methyl-4-[(E)-2-(4-nitrosophenyl)ethenyl]anilino]ethanol
CID 89185044
4-[2-hydroxyethyl(methyl)amino]benzonitrile
CID 10261613
2-[N-methyl-4-(4-methylphenyl)anilino]ethanol
CID 134375637
(Z)-3-hydroxy-N-(4-isocyanatophenyl)-N-methylprop-2-enamide
CID 155452093
2-(4-ethylsulfanyl-N-methylanilino)ethanol
CID 115216147
2-[N-methyl-4-[(1-oxidopyridin-1-ium-3-yl)diazenyl]anilino]ethanol
CID 91103667
ethyl 4-[2-hydroxyethyl(methyl)amino]benzoate
CID 10242689
2-[4-(difluoromethylsulfonyl)-N-methylanilino]ethanol
CID 61146533
4-[[4-[2-(2-hydroxyethoxy)ethyl-methylamino]phenyl]diazenyl]benzonitrile
CID 101392937
5-[4-[2-hydroxyethyl(methyl)amino]phenyl]thiophene-2-carbaldehyde
CID 138667112
2-[2-[bis[2-(2-hydroxyethoxy)ethyl]amino]ethoxy]ethanol;2,4-diisocyanato-1-methylbenzene
CID 170852790
4-isocyanato-N-methyl-N-phenylbenzamide
CID 169355028

Frequently Asked Questions

What is the IUPAC name of 2-(4-isocyanato-N-methylanilino)ethanol?
The IUPAC name of 2-(4-isocyanato-N-methylanilino)ethanol (CID 169353633) is 2-(4-isocyanato-N-methylanilino)ethanol.
What is the SMILES notation for 2-(4-isocyanato-N-methylanilino)ethanol?
The canonical SMILES for 2-(4-isocyanato-N-methylanilino)ethanol is CN(CCO)c1ccc(N=C=O)cc1.
What is the InChIKey of 2-(4-isocyanato-N-methylanilino)ethanol?
The InChIKey is ROXHKSDFIJIXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2/c1-12(6-7-13)10-4-2-9(3-5-10)11-8-14/h2-5,13H,6-7H2,1H3.
What are the key properties of 2-(4-isocyanato-N-methylanilino)ethanol?
2-(4-isocyanato-N-methylanilino)ethanol has a molecular weight of 192.22 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-isocyanato-N-methylanilino)ethanol is sourced from PubChem (CID 169353633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).