2-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-(2-hydroxyethyl)amino]ethanol

C14H25NO2 — CID 98476018

IUPAC2-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-(2-hydroxyethyl)amino]ethanol
SMILESCC1(C)[C@H]2CC=C(CN(CCO)CCO)[C@H]1C2
InChIInChI=1S/C14H25NO2/c1-14(2)12-4-3-11(13(14)9-12)10-15(5-7-16)6-8-17/h3,12-13,16-17H,4-10H2,1-2H3/t12-,13+/m0/s1
InChIKeyIPXIFWACYDQDBN-QWHCGFSZSA-N
MW239.36 g/mol
LogP1.27
Rot. Bonds6

About 2-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-(2-hydroxyethyl)amino]ethanol

2-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-(2-hydroxyethyl)amino]ethanol (PubChem CID 98476018) has the molecular formula C14H25NO2 and a molecular weight of 239.36 g/mol. Its IUPAC name is 2-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-(2-hydroxyethyl)amino]ethanol.

Molecular Properties

Compound Name2-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-(2-hydroxyethyl)amino]ethanol
PubChem CID98476018
Molecular FormulaC14H25NO2
Molecular Weight239.36 g/mol
Exact Mass239.19
IUPAC Name2-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-(2-hydroxyethyl)amino]ethanol
SMILESCC1(C)[C@H]2CC=C(CN(CCO)CCO)[C@H]1C2
InChIInChI=1S/C14H25NO2/c1-14(2)12-4-3-11(13(14)9-12)10-15(5-7-16)6-8-17/h3,12-13,16-17H,4-10H2,1-2H3/t12-,13+/m0/s1
InChIKeyIPXIFWACYDQDBN-QWHCGFSZSA-N
XLogP1.27
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.36
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-(2-hydroxyethyl)amino]ethanol with MolForge

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Related Compounds

tetrakis((6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methanol);titanium
CID 177408471
3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]-2,2-dimethylpropan-1-ol
CID 118072767
(1R,5S)-2-(chloromethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
CID 67996111
(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-trimethylazanium
CID 14634830
N-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl]-N,1-dimethylpiperidin-4-amine
CID 2846119
3-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]propanoic acid
CID 130925830
2-(isocyanatomethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
CID 105437148
[(1S,5R)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl acetate
CID 11435490
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl carbamate
CID 131003222
6,6-dimethylbicyclo[3.1.1]hept-2-en-2-ol
CID 58426752
(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-ol
CID 101193017
2-(4-chlorophenoxy)-1-[4-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl)methyl-ethylamino]ethyl]piperazin-1-yl]ethanone
CID 42724104

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-(2-hydroxyethyl)amino]ethanol?
The IUPAC name of 2-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-(2-hydroxyethyl)amino]ethanol (CID 98476018) is 2-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-(2-hydroxyethyl)amino]ethanol.
What is the SMILES notation for 2-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-(2-hydroxyethyl)amino]ethanol?
The canonical SMILES for 2-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-(2-hydroxyethyl)amino]ethanol is CC1(C)[C@H]2CC=C(CN(CCO)CCO)[C@H]1C2.
What is the InChIKey of 2-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-(2-hydroxyethyl)amino]ethanol?
The InChIKey is IPXIFWACYDQDBN-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H25NO2/c1-14(2)12-4-3-11(13(14)9-12)10-15(5-7-16)6-8-17/h3,12-13,16-17H,4-10H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of 2-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-(2-hydroxyethyl)amino]ethanol?
2-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-(2-hydroxyethyl)amino]ethanol has a molecular weight of 239.36 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl-(2-hydroxyethyl)amino]ethanol is sourced from PubChem (CID 98476018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).