7-(1-ethoxyethenyl)-3-prop-2-enyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-4-amine

C14H19N3O — CID 143252539

IUPAC7-(1-ethoxyethenyl)-3-prop-2-enyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-4-amine
SMILESC=CCC1C2c3[nH]nc(C(=C)OCC)c3CC12N
InChIInChI=1S/C14H19N3O/c1-4-6-10-11-13-9(7-14(10,11)15)12(16-17-13)8(3)18-5-2/h4,10-11H,1,3,5-7,15H2,2H3,(H,16,17)
InChIKeyXXCKRDHKUPCSLR-UHFFFAOYSA-N
MW245.33 g/mol
LogP1.96
Rot. Bonds5

About 7-(1-ethoxyethenyl)-3-prop-2-enyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-4-amine

7-(1-ethoxyethenyl)-3-prop-2-enyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-4-amine (PubChem CID 143252539) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is 7-(1-ethoxyethenyl)-3-prop-2-enyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-4-amine.

Molecular Properties

Compound Name7-(1-ethoxyethenyl)-3-prop-2-enyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-4-amine
PubChem CID143252539
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name7-(1-ethoxyethenyl)-3-prop-2-enyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-4-amine
SMILESC=CCC1C2c3[nH]nc(C(=C)OCC)c3CC12N
InChIInChI=1S/C14H19N3O/c1-4-6-10-11-13-9(7-14(10,11)15)12(16-17-13)8(3)18-5-2/h4,10-11H,1,3,5-7,15H2,2H3,(H,16,17)
InChIKeyXXCKRDHKUPCSLR-UHFFFAOYSA-N
XLogP1.96
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(1-ethoxyethenyl)-3-prop-2-enyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-4-amine?
The IUPAC name of 7-(1-ethoxyethenyl)-3-prop-2-enyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-4-amine (CID 143252539) is 7-(1-ethoxyethenyl)-3-prop-2-enyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-4-amine.
What is the SMILES notation for 7-(1-ethoxyethenyl)-3-prop-2-enyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-4-amine?
The canonical SMILES for 7-(1-ethoxyethenyl)-3-prop-2-enyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-4-amine is C=CCC1C2c3[nH]nc(C(=C)OCC)c3CC12N.
What is the InChIKey of 7-(1-ethoxyethenyl)-3-prop-2-enyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-4-amine?
The InChIKey is XXCKRDHKUPCSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O/c1-4-6-10-11-13-9(7-14(10,11)15)12(16-17-13)8(3)18-5-2/h4,10-11H,1,3,5-7,15H2,2H3,(H,16,17).
What are the key properties of 7-(1-ethoxyethenyl)-3-prop-2-enyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-4-amine?
7-(1-ethoxyethenyl)-3-prop-2-enyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-4-amine has a molecular weight of 245.33 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-ethoxyethenyl)-3-prop-2-enyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-dien-4-amine is sourced from PubChem (CID 143252539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).