2-[[3-[[bis(2-hydroxyethyl)amino]methyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl-(2-hydroxyethyl)amino]ethanol

C17H32N2O4 — CID 23569821

IUPAC2-[[3-[[bis(2-hydroxyethyl)amino]methyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl-(2-hydroxyethyl)amino]ethanol
SMILESOCCN(CCO)CC1C2C=CC(C2)C1CN(CCO)CCO
InChIInChI=1S/C17H32N2O4/c20-7-3-18(4-8-21)12-16-14-1-2-15(11-14)17(16)13-19(5-9-22)6-10-23/h1-2,14-17,20-23H,3-13H2
InChIKeyNMUFUOAFIWZQMK-UHFFFAOYSA-N
MW328.45 g/mol
LogP-1.00
Rot. Bonds12

About 2-[[3-[[bis(2-hydroxyethyl)amino]methyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl-(2-hydroxyethyl)amino]ethanol

2-[[3-[[bis(2-hydroxyethyl)amino]methyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl-(2-hydroxyethyl)amino]ethanol (PubChem CID 23569821) has the molecular formula C17H32N2O4 and a molecular weight of 328.45 g/mol. Its IUPAC name is 2-[[3-[[bis(2-hydroxyethyl)amino]methyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl-(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name2-[[3-[[bis(2-hydroxyethyl)amino]methyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl-(2-hydroxyethyl)amino]ethanol
PubChem CID23569821
Molecular FormulaC17H32N2O4
Molecular Weight328.45 g/mol
Exact Mass328.24
IUPAC Name2-[[3-[[bis(2-hydroxyethyl)amino]methyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl-(2-hydroxyethyl)amino]ethanol
SMILESOCCN(CCO)CC1C2C=CC(C2)C1CN(CCO)CCO
InChIInChI=1S/C17H32N2O4/c20-7-3-18(4-8-21)12-16-14-1-2-15(11-14)17(16)13-19(5-9-22)6-10-23/h1-2,14-17,20-23H,3-13H2
InChIKeyNMUFUOAFIWZQMK-UHFFFAOYSA-N
XLogP-1.00
TPSA87.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 5-1.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[bis(2-hydroxyethyl)amino]methyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl-(2-hydroxyethyl)amino]ethanol?
The IUPAC name of 2-[[3-[[bis(2-hydroxyethyl)amino]methyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl-(2-hydroxyethyl)amino]ethanol (CID 23569821) is 2-[[3-[[bis(2-hydroxyethyl)amino]methyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl-(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for 2-[[3-[[bis(2-hydroxyethyl)amino]methyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl-(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for 2-[[3-[[bis(2-hydroxyethyl)amino]methyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl-(2-hydroxyethyl)amino]ethanol is OCCN(CCO)CC1C2C=CC(C2)C1CN(CCO)CCO.
What is the InChIKey of 2-[[3-[[bis(2-hydroxyethyl)amino]methyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl-(2-hydroxyethyl)amino]ethanol?
The InChIKey is NMUFUOAFIWZQMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O4/c20-7-3-18(4-8-21)12-16-14-1-2-15(11-14)17(16)13-19(5-9-22)6-10-23/h1-2,14-17,20-23H,3-13H2.
What are the key properties of 2-[[3-[[bis(2-hydroxyethyl)amino]methyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl-(2-hydroxyethyl)amino]ethanol?
2-[[3-[[bis(2-hydroxyethyl)amino]methyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl-(2-hydroxyethyl)amino]ethanol has a molecular weight of 328.45 g/mol, XLogP of -1.00, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[bis(2-hydroxyethyl)amino]methyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 23569821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).