2-[4-(dimethylamino)phenyl]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

C18H23NO2 — CID 67291620

IUPAC2-[4-(dimethylamino)phenyl]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCN(C)c1ccc(CCOC(=O)C2CC3C=CC2C3)cc1
InChIInChI=1S/C18H23NO2/c1-19(2)16-7-4-13(5-8-16)9-10-21-18(20)17-12-14-3-6-15(17)11-14/h3-8,14-15,17H,9-12H2,1-2H3
InChIKeyLDCNMPBSEIGOOG-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.05
Rot. Bonds5

About 2-[4-(dimethylamino)phenyl]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

2-[4-(dimethylamino)phenyl]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 67291620) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID67291620
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name2-[4-(dimethylamino)phenyl]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCN(C)c1ccc(CCOC(=O)C2CC3C=CC2C3)cc1
InChIInChI=1S/C18H23NO2/c1-19(2)16-7-4-13(5-8-16)9-10-21-18(20)17-12-14-3-6-15(17)11-14/h3-8,14-15,17H,9-12H2,1-2H3
InChIKeyLDCNMPBSEIGOOG-UHFFFAOYSA-N
XLogP3.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 2-[4-(dimethylamino)phenyl]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 67291620) is 2-[4-(dimethylamino)phenyl]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is CN(C)c1ccc(CCOC(=O)C2CC3C=CC2C3)cc1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is LDCNMPBSEIGOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c1-19(2)16-7-4-13(5-8-16)9-10-21-18(20)17-12-14-3-6-15(17)11-14/h3-8,14-15,17H,9-12H2,1-2H3.
What are the key properties of 2-[4-(dimethylamino)phenyl]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
2-[4-(dimethylamino)phenyl]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 285.39 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 67291620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).