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

C16H22N2O2 — CID 117438700

IUPAC4-[2-(dimethylamino)ethyl]-2-(1-isocyanatocyclopentyl)phenol
SMILESCN(C)CCc1ccc(O)c(C2(N=C=O)CCCC2)c1
InChIInChI=1S/C16H22N2O2/c1-18(2)10-7-13-5-6-15(20)14(11-13)16(17-12-19)8-3-4-9-16/h5-6,11,20H,3-4,7-10H2,1-2H3
InChIKeyONVDERZMSNNEPY-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.60
Rot. Bonds5

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

4-[2-(dimethylamino)ethyl]-2-(1-isocyanatocyclopentyl)phenol (PubChem CID 117438700) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethyl]-2-(1-isocyanatocyclopentyl)phenol.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethyl]-2-(1-isocyanatocyclopentyl)phenol
PubChem CID117438700
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name4-[2-(dimethylamino)ethyl]-2-(1-isocyanatocyclopentyl)phenol
SMILESCN(C)CCc1ccc(O)c(C2(N=C=O)CCCC2)c1
InChIInChI=1S/C16H22N2O2/c1-18(2)10-7-13-5-6-15(20)14(11-13)16(17-12-19)8-3-4-9-16/h5-6,11,20H,3-4,7-10H2,1-2H3
InChIKeyONVDERZMSNNEPY-UHFFFAOYSA-N
XLogP2.60
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.60
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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Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethyl]-2-(1-isocyanatocyclopentyl)phenol?
The IUPAC name of 4-[2-(dimethylamino)ethyl]-2-(1-isocyanatocyclopentyl)phenol (CID 117438700) is 4-[2-(dimethylamino)ethyl]-2-(1-isocyanatocyclopentyl)phenol.
What is the SMILES notation for 4-[2-(dimethylamino)ethyl]-2-(1-isocyanatocyclopentyl)phenol?
The canonical SMILES for 4-[2-(dimethylamino)ethyl]-2-(1-isocyanatocyclopentyl)phenol is CN(C)CCc1ccc(O)c(C2(N=C=O)CCCC2)c1.
What is the InChIKey of 4-[2-(dimethylamino)ethyl]-2-(1-isocyanatocyclopentyl)phenol?
The InChIKey is ONVDERZMSNNEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-18(2)10-7-13-5-6-15(20)14(11-13)16(17-12-19)8-3-4-9-16/h5-6,11,20H,3-4,7-10H2,1-2H3.
What are the key properties of 4-[2-(dimethylamino)ethyl]-2-(1-isocyanatocyclopentyl)phenol?
4-[2-(dimethylamino)ethyl]-2-(1-isocyanatocyclopentyl)phenol has a molecular weight of 274.36 g/mol, XLogP of 2.60, 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-isocyanatocyclopentyl)phenol is sourced from PubChem (CID 117438700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).