2,4-dimethoxy-N-methylcyclohepta-1,3,6-trien-1-amine

C₁₀H₁₅NO₂ — CID 143385204

About 2,4-dimethoxy-N-methylcyclohepta-1,3,6-trien-1-amine

2,4-dimethoxy-N-methylcyclohepta-1,3,6-trien-1-amine (PubChem CID 143385204) has the molecular formula C₁₀H₁₅NO₂ and a molecular weight of 181.23 g/mol. Its IUPAC name is 2,4-dimethoxy-N-methylcyclohepta-1,3,6-trien-1-amine.

Molecular Properties

• Compound Name: 2,4-dimethoxy-N-methylcyclohepta-1,3,6-trien-1-amine
• PubChem CID: 143385204
• Molecular Formula: C₁₀H₁₅NO₂
• Molecular Weight: 181.23 g/mol
• Exact Mass: 181.11
• IUPAC Name: 2,4-dimethoxy-N-methylcyclohepta-1,3,6-trien-1-amine
• SMILES: CNC1=C(OC)C=C(OC)CC=C1
• InChI: InChI=1S/C10H15NO2/c1-11-9-6-4-5-8(12-2)7-10(9)13-3/h4,6-7,11H,5H2,1-3H3
• InChIKey: VVROEHIEJQNDMB-UHFFFAOYSA-N
• XLogP: 1.55
• TPSA: 30.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	181.23
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethoxy-N-methylcyclohepta-1,3,6-trien-1-amine?

The IUPAC name of 2,4-dimethoxy-N-methylcyclohepta-1,3,6-trien-1-amine (CID 143385204) is 2,4-dimethoxy-N-methylcyclohepta-1,3,6-trien-1-amine.

What is the SMILES notation for 2,4-dimethoxy-N-methylcyclohepta-1,3,6-trien-1-amine?

The canonical SMILES for 2,4-dimethoxy-N-methylcyclohepta-1,3,6-trien-1-amine is CNC1=C(OC)C=C(OC)CC=C1.

What is the InChIKey of 2,4-dimethoxy-N-methylcyclohepta-1,3,6-trien-1-amine?

The InChIKey is VVROEHIEJQNDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-11-9-6-4-5-8(12-2)7-10(9)13-3/h4,6-7,11H,5H2,1-3H3.

What are the key properties of 2,4-dimethoxy-N-methylcyclohepta-1,3,6-trien-1-amine?

2,4-dimethoxy-N-methylcyclohepta-1,3,6-trien-1-amine has a molecular weight of 181.23 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dimethoxy-N-methylcyclohepta-1,3,6-trien-1-amine is sourced from PubChem (CID 143385204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 143385204 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.