4-[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]ethyl]benzene-1,3-diol

C17H25NO2 — CID 43193368

IUPAC4-[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]ethyl]benzene-1,3-diol
SMILESCC(NC(C)C1CC2CCC1C2)c1ccc(O)cc1O
InChIInChI=1S/C17H25NO2/c1-10(15-6-5-14(19)9-17(15)20)18-11(2)16-8-12-3-4-13(16)7-12/h5-6,9-13,16,18-20H,3-4,7-8H2,1-2H3
InChIKeyHSZJIMHFTYYXRY-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.57
Rot. Bonds4

About 4-[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]ethyl]benzene-1,3-diol

4-[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]ethyl]benzene-1,3-diol (PubChem CID 43193368) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 4-[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]ethyl]benzene-1,3-diol
PubChem CID43193368
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name4-[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]ethyl]benzene-1,3-diol
SMILESCC(NC(C)C1CC2CCC1C2)c1ccc(O)cc1O
InChIInChI=1S/C17H25NO2/c1-10(15-6-5-14(19)9-17(15)20)18-11(2)16-8-12-3-4-13(16)7-12/h5-6,9-13,16,18-20H,3-4,7-8H2,1-2H3
InChIKeyHSZJIMHFTYYXRY-UHFFFAOYSA-N
XLogP3.57
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-[1-(2-bicyclo[2.2.1]heptanylmethylamino)ethyl]benzene-1,3-diol
CID 63688848
1-(2-bicyclo[2.2.1]heptanyl)-N-[1-(2,4-dimethylphenyl)ethyl]ethanamine
CID 43111844
1-(2-bicyclo[2.2.1]heptanyl)-N-[1-(2,4-dichlorophenyl)ethyl]ethanamine
CID 43104674
1-(2-bicyclo[2.2.1]heptanyl)-N-[1-(2,4,5-trimethylphenyl)ethyl]ethanamine
CID 43099010
4-[1-(dicyclopropylmethylamino)ethyl]benzene-1,3-diol
CID 43204126
1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2,3-dihydro-1H-inden-5-ol
CID 107681780
1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]isoquinolin-7-ol
CID 106537295
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-fluoro-4-hydroxybenzamide
CID 103940037
2-[[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]methyl]-4-chlorophenol
CID 43095886
1-(2-bicyclo[2.2.1]heptanyl)-N-[1-(5-ethylthiophen-2-yl)ethyl]ethanamine
CID 63422667
1-(2-bicyclo[2.2.1]heptanyl)-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]ethanamine
CID 43761065
1-(2-bicyclo[2.2.1]heptanyl)-N-[bis(4-fluorophenyl)methyl]ethanamine
CID 4848964

Frequently Asked Questions

What is the IUPAC name of 4-[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]ethyl]benzene-1,3-diol?
The IUPAC name of 4-[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]ethyl]benzene-1,3-diol (CID 43193368) is 4-[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]ethyl]benzene-1,3-diol.
What is the SMILES notation for 4-[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]ethyl]benzene-1,3-diol?
The canonical SMILES for 4-[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]ethyl]benzene-1,3-diol is CC(NC(C)C1CC2CCC1C2)c1ccc(O)cc1O.
What is the InChIKey of 4-[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]ethyl]benzene-1,3-diol?
The InChIKey is HSZJIMHFTYYXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-10(15-6-5-14(19)9-17(15)20)18-11(2)16-8-12-3-4-13(16)7-12/h5-6,9-13,16,18-20H,3-4,7-8H2,1-2H3.
What are the key properties of 4-[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]ethyl]benzene-1,3-diol?
4-[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]ethyl]benzene-1,3-diol has a molecular weight of 275.39 g/mol, XLogP of 3.57, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]ethyl]benzene-1,3-diol is sourced from PubChem (CID 43193368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).