4-[2-(dimethylamino)ethyl]-2-(1-isocyanatocyclopropyl)phenol

C14H18N2O2 — CID 117368297

IUPAC4-[2-(dimethylamino)ethyl]-2-(1-isocyanatocyclopropyl)phenol
SMILESCN(C)CCc1ccc(O)c(C2(N=C=O)CC2)c1
InChIInChI=1S/C14H18N2O2/c1-16(2)8-5-11-3-4-13(18)12(9-11)14(6-7-14)15-10-17/h3-4,9,18H,5-8H2,1-2H3
InChIKeyUOOLQQCFQOJDHT-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.82
Rot. Bonds5

About 4-[2-(dimethylamino)ethyl]-2-(1-isocyanatocyclopropyl)phenol

4-[2-(dimethylamino)ethyl]-2-(1-isocyanatocyclopropyl)phenol (PubChem CID 117368297) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethyl]-2-(1-isocyanatocyclopropyl)phenol.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethyl]-2-(1-isocyanatocyclopropyl)phenol
PubChem CID117368297
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name4-[2-(dimethylamino)ethyl]-2-(1-isocyanatocyclopropyl)phenol
SMILESCN(C)CCc1ccc(O)c(C2(N=C=O)CC2)c1
InChIInChI=1S/C14H18N2O2/c1-16(2)8-5-11-3-4-13(18)12(9-11)14(6-7-14)15-10-17/h3-4,9,18H,5-8H2,1-2H3
InChIKeyUOOLQQCFQOJDHT-UHFFFAOYSA-N
XLogP1.82
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2,4,6-Tris((dimethylamino)methyl)phenol
CID 7026
Bialamicol
CID 10304
2-(diethylaminomethyl)-4-[(E)-4-[3-(diethylaminomethyl)-4-hydroxyphenyl]hex-3-en-3-yl]phenol
CID 5473838
4-Tert-butyl-2,6-bis((dimethylamino)methyl)phenol
CID 223214
p-Cresol, alpha-(dimethylamino)-2,6-diisopropyl-
CID 21025
2-[(Dimethylamino)methyl]-4-methyl-6-(1-methylcyclohexyl)phenol
CID 714483
2,2'-[(Methylimino)dimethanediyl]bis(4-methylphenol)
CID 257442
Biallylamicol dihydrochlorde
CID 23616896
2-((Dimethylamino)methyl)-4-(1,1-dimethylethyl)phenol
CID 66805
(1,1'-Biphenyl)-4-ol, 3-((dimethylamino)methyl)-
CID 30499
Tris[(dimethylamino)methyl]phenol
CID 3015276
2-[(Dimethylamino)methyl]-4-(2-phenylpropan-2-yl)phenol
CID 224534

Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethyl]-2-(1-isocyanatocyclopropyl)phenol?
The IUPAC name of 4-[2-(dimethylamino)ethyl]-2-(1-isocyanatocyclopropyl)phenol (CID 117368297) is 4-[2-(dimethylamino)ethyl]-2-(1-isocyanatocyclopropyl)phenol.
What is the SMILES notation for 4-[2-(dimethylamino)ethyl]-2-(1-isocyanatocyclopropyl)phenol?
The canonical SMILES for 4-[2-(dimethylamino)ethyl]-2-(1-isocyanatocyclopropyl)phenol is CN(C)CCc1ccc(O)c(C2(N=C=O)CC2)c1.
What is the InChIKey of 4-[2-(dimethylamino)ethyl]-2-(1-isocyanatocyclopropyl)phenol?
The InChIKey is UOOLQQCFQOJDHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-16(2)8-5-11-3-4-13(18)12(9-11)14(6-7-14)15-10-17/h3-4,9,18H,5-8H2,1-2H3.
What are the key properties of 4-[2-(dimethylamino)ethyl]-2-(1-isocyanatocyclopropyl)phenol?
4-[2-(dimethylamino)ethyl]-2-(1-isocyanatocyclopropyl)phenol has a molecular weight of 246.31 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethyl]-2-(1-isocyanatocyclopropyl)phenol is sourced from PubChem (CID 117368297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).