1-[[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]methyl]-4-ethylcyclohexan-1-ol

C18H31NO — CID 65115852

IUPAC1-[[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]methyl]-4-ethylcyclohexan-1-ol
SMILESCCC1CCC(O)(CNC(C)C2CC3C=CC2C3)CC1
InChIInChI=1S/C18H31NO/c1-3-14-6-8-18(20,9-7-14)12-19-13(2)17-11-15-4-5-16(17)10-15/h4-5,13-17,19-20H,3,6-12H2,1-2H3
InChIKeyTXLLONRZNPRVSE-UHFFFAOYSA-N
MW277.45 g/mol
LogP3.51
Rot. Bonds5

About 1-[[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]methyl]-4-ethylcyclohexan-1-ol

1-[[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]methyl]-4-ethylcyclohexan-1-ol (PubChem CID 65115852) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is 1-[[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]methyl]-4-ethylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]methyl]-4-ethylcyclohexan-1-ol
PubChem CID65115852
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC Name1-[[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]methyl]-4-ethylcyclohexan-1-ol
SMILESCCC1CCC(O)(CNC(C)C2CC3C=CC2C3)CC1
InChIInChI=1S/C18H31NO/c1-3-14-6-8-18(20,9-7-14)12-19-13(2)17-11-15-4-5-16(17)10-15/h4-5,13-17,19-20H,3,6-12H2,1-2H3
InChIKeyTXLLONRZNPRVSE-UHFFFAOYSA-N
XLogP3.51
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1-[[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]methyl]-4-ethylcyclohexan-1-ol?
The IUPAC name of 1-[[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]methyl]-4-ethylcyclohexan-1-ol (CID 65115852) is 1-[[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]methyl]-4-ethylcyclohexan-1-ol.
What is the SMILES notation for 1-[[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]methyl]-4-ethylcyclohexan-1-ol?
The canonical SMILES for 1-[[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]methyl]-4-ethylcyclohexan-1-ol is CCC1CCC(O)(CNC(C)C2CC3C=CC2C3)CC1.
What is the InChIKey of 1-[[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]methyl]-4-ethylcyclohexan-1-ol?
The InChIKey is TXLLONRZNPRVSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO/c1-3-14-6-8-18(20,9-7-14)12-19-13(2)17-11-15-4-5-16(17)10-15/h4-5,13-17,19-20H,3,6-12H2,1-2H3.
What are the key properties of 1-[[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]methyl]-4-ethylcyclohexan-1-ol?
1-[[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]methyl]-4-ethylcyclohexan-1-ol has a molecular weight of 277.45 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]methyl]-4-ethylcyclohexan-1-ol is sourced from PubChem (CID 65115852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).