N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine

C19H23N3O2 — CID 119153455

IUPACN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
SMILESCOc1cccc(-c2noc(C(C)NCC3CC4C=CC3C4)n2)c1
InChIInChI=1S/C19H23N3O2/c1-12(20-11-16-9-13-6-7-14(16)8-13)19-21-18(22-24-19)15-4-3-5-17(10-15)23-2/h3-7,10,12-14,16,20H,8-9,11H2,1-2H3
InChIKeyQRQCSXQEEXCEEG-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.61
Rot. Bonds6

About N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine

N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine (PubChem CID 119153455) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine.

Molecular Properties

Compound NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
PubChem CID119153455
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC NameN-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine
SMILESCOc1cccc(-c2noc(C(C)NCC3CC4C=CC3C4)n2)c1
InChIInChI=1S/C19H23N3O2/c1-12(20-11-16-9-13-6-7-14(16)8-13)19-21-18(22-24-19)15-4-3-5-17(10-15)23-2/h3-7,10,12-14,16,20H,8-9,11H2,1-2H3
InChIKeyQRQCSXQEEXCEEG-UHFFFAOYSA-N
XLogP3.61
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine?
The IUPAC name of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine (CID 119153455) is N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine.
What is the SMILES notation for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine?
The canonical SMILES for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine is COc1cccc(-c2noc(C(C)NCC3CC4C=CC3C4)n2)c1.
What is the InChIKey of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine?
The InChIKey is QRQCSXQEEXCEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-12(20-11-16-9-13-6-7-14(16)8-13)19-21-18(22-24-19)15-4-3-5-17(10-15)23-2/h3-7,10,12-14,16,20H,8-9,11H2,1-2H3.
What are the key properties of N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine?
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine has a molecular weight of 325.41 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]ethanamine is sourced from PubChem (CID 119153455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).