N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(3,4-dihydro-2H-pyran-6-yl)methyl]propan-1-amine

C17H23NO — CID 102647507

About N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(3,4-dihydro-2H-pyran-6-yl)methyl]propan-1-amine

N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(3,4-dihydro-2H-pyran-6-yl)methyl]propan-1-amine (PubChem CID 102647507) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(3,4-dihydro-2H-pyran-6-yl)methyl]propan-1-amine.

Molecular Properties

• Compound Name: N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(3,4-dihydro-2H-pyran-6-yl)methyl]propan-1-amine
• PubChem CID: 102647507
• Molecular Formula: C17H23NO
• Molecular Weight: 257.38 g/mol
• Exact Mass: 257.18
• IUPAC Name: N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(3,4-dihydro-2H-pyran-6-yl)methyl]propan-1-amine
• SMILES: CCCNC(C1=CCCCO1)C1Cc2ccccc21
• InChI: InChI=1S/C17H23NO/c1-2-10-18-17(16-9-5-6-11-19-16)15-12-13-7-3-4-8-14(13)15/h3-4,7-9,15,17-18H,2,5-6,10-12H2,1H3
• InChIKey: UORMPINKYYUUGA-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 21.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	257.38
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(3,4-dihydro-2H-pyran-6-yl)methyl]propan-1-amine?

The IUPAC name of N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(3,4-dihydro-2H-pyran-6-yl)methyl]propan-1-amine (CID 102647507) is N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(3,4-dihydro-2H-pyran-6-yl)methyl]propan-1-amine.

What is the SMILES notation for N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(3,4-dihydro-2H-pyran-6-yl)methyl]propan-1-amine?

The canonical SMILES for N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(3,4-dihydro-2H-pyran-6-yl)methyl]propan-1-amine is CCCNC(C1=CCCCO1)C1Cc2ccccc21.

What is the InChIKey of N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(3,4-dihydro-2H-pyran-6-yl)methyl]propan-1-amine?

The InChIKey is UORMPINKYYUUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO/c1-2-10-18-17(16-9-5-6-11-19-16)15-12-13-7-3-4-8-14(13)15/h3-4,7-9,15,17-18H,2,5-6,10-12H2,1H3.

What are the key properties of N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(3,4-dihydro-2H-pyran-6-yl)methyl]propan-1-amine?

N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(3,4-dihydro-2H-pyran-6-yl)methyl]propan-1-amine has a molecular weight of 257.38 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-bicyclo[4.2.0]octa-1,3,5-trienyl(3,4-dihydro-2H-pyran-6-yl)methyl]propan-1-amine is sourced from PubChem (CID 102647507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).