2-[(Z)-4-iminobut-1-enyl]-N-methylaniline;6-methoxy-N-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-amine

C25H34N4O — CID 143568915

About 2-[(Z)-4-iminobut-1-enyl]-N-methylaniline;6-methoxy-N-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-amine

2-[(Z)-4-iminobut-1-enyl]-N-methylaniline;6-methoxy-N-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-amine (PubChem CID 143568915) has the molecular formula C25H34N4O and a molecular weight of 406.57 g/mol. Its IUPAC name is 2-[(Z)-4-iminobut-1-enyl]-N-methylaniline;6-methoxy-N-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-amine.

Molecular Properties

• Compound Name: 2-[(Z)-4-iminobut-1-enyl]-N-methylaniline;6-methoxy-N-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-amine
• PubChem CID: 143568915
• Molecular Formula: C25H34N4O
• Molecular Weight: 406.57 g/mol
• Exact Mass: 406.27
• IUPAC Name: 2-[(Z)-4-iminobut-1-enyl]-N-methylaniline;6-methoxy-N-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-amine
• SMILES: CNc1cc2c3c(c1OC)CCCN3CCC2.[H]/N=C/C/C=C\c1ccccc1NC
• InChI: InChI=1S/C14H20N2O.C11H14N2/c1-15-12-9-10-5-3-7-16-8-4-6-11(13(10)16)14(12)17-2;1-13-11-8-3-2-6-10(11)7-4-5-9-12/h9,15H,3-8H2,1-2H3;2-4,6-9,12-13H,5H2,1H3/b;7-4-,12-9+
• InChIKey: ZEYAAFTVWILZTG-JKNBNXDJSA-N
• XLogP: 5.22
• TPSA: 60.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.57
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-4-iminobut-1-enyl]-N-methylaniline;6-methoxy-N-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-amine?

The IUPAC name of 2-[(Z)-4-iminobut-1-enyl]-N-methylaniline;6-methoxy-N-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-amine (CID 143568915) is 2-[(Z)-4-iminobut-1-enyl]-N-methylaniline;6-methoxy-N-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-amine.

What is the SMILES notation for 2-[(Z)-4-iminobut-1-enyl]-N-methylaniline;6-methoxy-N-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-amine?

The canonical SMILES for 2-[(Z)-4-iminobut-1-enyl]-N-methylaniline;6-methoxy-N-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-amine is CNc1cc2c3c(c1OC)CCCN3CCC2.[H]/N=C/C/C=C\c1ccccc1NC.

What is the InChIKey of 2-[(Z)-4-iminobut-1-enyl]-N-methylaniline;6-methoxy-N-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-amine?

The InChIKey is ZEYAAFTVWILZTG-JKNBNXDJSA-N. The full InChI is InChI=1S/C14H20N2O.C11H14N2/c1-15-12-9-10-5-3-7-16-8-4-6-11(13(10)16)14(12)17-2;1-13-11-8-3-2-6-10(11)7-4-5-9-12/h9,15H,3-8H2,1-2H3;2-4,6-9,12-13H,5H2,1H3/b;7-4-,12-9+.

What are the key properties of 2-[(Z)-4-iminobut-1-enyl]-N-methylaniline;6-methoxy-N-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-amine?

2-[(Z)-4-iminobut-1-enyl]-N-methylaniline;6-methoxy-N-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-amine has a molecular weight of 406.57 g/mol, XLogP of 5.22, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-4-iminobut-1-enyl]-N-methylaniline;6-methoxy-N-methyl-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-7-amine is sourced from PubChem (CID 143568915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).