2-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-(2-hydroxyethyl)amino]ethanol

C12H21NO2 — CID 1376228

IUPAC2-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-(2-hydroxyethyl)amino]ethanol
SMILESOCCN(CCO)C[C@@H]1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C12H21NO2/c14-5-3-13(4-6-15)9-12-8-10-1-2-11(12)7-10/h1-2,10-12,14-15H,3-9H2/t10-,11+,12-/m0/s1
InChIKeyQCDJMILMRVINOZ-TUAOUCFPSA-N
MW211.30 g/mol
LogP0.49
Rot. Bonds6

About 2-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-(2-hydroxyethyl)amino]ethanol

2-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-(2-hydroxyethyl)amino]ethanol (PubChem CID 1376228) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 2-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name2-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-(2-hydroxyethyl)amino]ethanol
PubChem CID1376228
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name2-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-(2-hydroxyethyl)amino]ethanol
SMILESOCCN(CCO)C[C@@H]1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C12H21NO2/c14-5-3-13(4-6-15)9-12-8-10-1-2-11(12)7-10/h1-2,10-12,14-15H,3-9H2/t10-,11+,12-/m0/s1
InChIKeyQCDJMILMRVINOZ-TUAOUCFPSA-N
XLogP0.49
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-(2-hydroxyethyl)amino]ethanol with MolForge

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Related Compounds

Cambridge id 5423500
CID 2845645
Cambridge id 5423872
CID 2845678
Cambridge id 5425503
CID 2845810
2-[(3-Cyclohexen-1-ylmethyl)(propyl)amino]ethanol
CID 2846038
Cambridge id 5429471
CID 2846062
2-[(Bicyclo[2.2.1]hept-5-en-2-ylmethyl)-amino]-ethanol
CID 3154449
2-(1,3,3a,4,7,7a-Hexahydro-2h-4,7-methanoisoindol-2-yl)ethan-1-ol
CID 66486328
3-[2-Bicyclo[2.2.1]hept-5-enylmethyl(2,2,2-trifluoroethyl)amino]propan-1-ol
CID 109931986
(2S)-3-[2-bicyclo[2.2.1]hept-5-enylmethyl(3,3,3-trifluoropropyl)amino]propane-1,2-diol
CID 109935975
2-[[3-[[Bis(2-hydroxyethyl)amino]methyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl-(2-hydroxyethyl)amino]ethanol
CID 23569821
2-[[3-[[Bis(2-hydroxyethyl)amino]methyl]-2-bicyclo[2.2.1]hept-5-enyl]methyl-(2-hydroxyethyl)amino]ethanol;2-[2-hydroxyethyl-(3-methoxy-2-methylpropyl)amino]ethanol;tris(2-[2-hydroxyethyl(2-methylbutyl)amino]ethanol)
CID 159947023
2-(1,3,3a,4,5,7a-Hexahydroisoindol-2-yl)ethanol
CID 163478460

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-(2-hydroxyethyl)amino]ethanol?
The IUPAC name of 2-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-(2-hydroxyethyl)amino]ethanol (CID 1376228) is 2-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for 2-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for 2-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-(2-hydroxyethyl)amino]ethanol is OCCN(CCO)C[C@@H]1C[C@H]2C=C[C@@H]1C2.
What is the InChIKey of 2-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-(2-hydroxyethyl)amino]ethanol?
The InChIKey is QCDJMILMRVINOZ-TUAOUCFPSA-N. The full InChI is InChI=1S/C12H21NO2/c14-5-3-13(4-6-15)9-12-8-10-1-2-11(12)7-10/h1-2,10-12,14-15H,3-9H2/t10-,11+,12-/m0/s1.
What are the key properties of 2-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-(2-hydroxyethyl)amino]ethanol?
2-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-(2-hydroxyethyl)amino]ethanol has a molecular weight of 211.30 g/mol, XLogP of 0.49, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 1376228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).