2-[4-(2,2-diisocyanoethenyl)-N-(2-hydroxyethyl)-3-methylanilino]ethanol

C15H17N3O2 — CID 59722345

IUPAC2-[4-(2,2-diisocyanoethenyl)-N-(2-hydroxyethyl)-3-methylanilino]ethanol
SMILES[C-]#[N+]C(=Cc1ccc(N(CCO)CCO)cc1C)[N+]#[C-]
InChIInChI=1S/C15H17N3O2/c1-12-10-14(18(6-8-19)7-9-20)5-4-13(12)11-15(16-2)17-3/h4-5,10-11,19-20H,6-9H2,1H3
InChIKeyFZQWPONNGJAOOQ-UHFFFAOYSA-N
MW271.32 g/mol
LogP1.92
Rot. Bonds6

About 2-[4-(2,2-diisocyanoethenyl)-N-(2-hydroxyethyl)-3-methylanilino]ethanol

2-[4-(2,2-diisocyanoethenyl)-N-(2-hydroxyethyl)-3-methylanilino]ethanol (PubChem CID 59722345) has the molecular formula C15H17N3O2 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-[4-(2,2-diisocyanoethenyl)-N-(2-hydroxyethyl)-3-methylanilino]ethanol.

Molecular Properties

Compound Name2-[4-(2,2-diisocyanoethenyl)-N-(2-hydroxyethyl)-3-methylanilino]ethanol
PubChem CID59722345
Molecular FormulaC15H17N3O2
Molecular Weight271.32 g/mol
Exact Mass271.13
IUPAC Name2-[4-(2,2-diisocyanoethenyl)-N-(2-hydroxyethyl)-3-methylanilino]ethanol
SMILES[C-]#[N+]C(=Cc1ccc(N(CCO)CCO)cc1C)[N+]#[C-]
InChIInChI=1S/C15H17N3O2/c1-12-10-14(18(6-8-19)7-9-20)5-4-13(12)11-15(16-2)17-3/h4-5,10-11,19-20H,6-9H2,1H3
InChIKeyFZQWPONNGJAOOQ-UHFFFAOYSA-N
XLogP1.92
TPSA52.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 2-[4-(2,2-diisocyanoethenyl)-N-(2-hydroxyethyl)-3-methylanilino]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2-diisocyanoethenyl)-N-(2-hydroxyethyl)-3-methylanilino]ethanol?
The IUPAC name of 2-[4-(2,2-diisocyanoethenyl)-N-(2-hydroxyethyl)-3-methylanilino]ethanol (CID 59722345) is 2-[4-(2,2-diisocyanoethenyl)-N-(2-hydroxyethyl)-3-methylanilino]ethanol.
What is the SMILES notation for 2-[4-(2,2-diisocyanoethenyl)-N-(2-hydroxyethyl)-3-methylanilino]ethanol?
The canonical SMILES for 2-[4-(2,2-diisocyanoethenyl)-N-(2-hydroxyethyl)-3-methylanilino]ethanol is [C-]#[N+]C(=Cc1ccc(N(CCO)CCO)cc1C)[N+]#[C-].
What is the InChIKey of 2-[4-(2,2-diisocyanoethenyl)-N-(2-hydroxyethyl)-3-methylanilino]ethanol?
The InChIKey is FZQWPONNGJAOOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O2/c1-12-10-14(18(6-8-19)7-9-20)5-4-13(12)11-15(16-2)17-3/h4-5,10-11,19-20H,6-9H2,1H3.
What are the key properties of 2-[4-(2,2-diisocyanoethenyl)-N-(2-hydroxyethyl)-3-methylanilino]ethanol?
2-[4-(2,2-diisocyanoethenyl)-N-(2-hydroxyethyl)-3-methylanilino]ethanol has a molecular weight of 271.32 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2-diisocyanoethenyl)-N-(2-hydroxyethyl)-3-methylanilino]ethanol is sourced from PubChem (CID 59722345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).