1-cyclohexa-1,5-dien-1-yl-1-N'-methylethane-1,1-diamine

C₉H₁₆N₂ — CID 129182146

About 1-cyclohexa-1,5-dien-1-yl-1-N'-methylethane-1,1-diamine

1-cyclohexa-1,5-dien-1-yl-1-N'-methylethane-1,1-diamine (PubChem CID 129182146) has the molecular formula C₉H₁₆N₂ and a molecular weight of 152.24 g/mol. Its IUPAC name is 1-cyclohexa-1,5-dien-1-yl-1-N'-methylethane-1,1-diamine.

Molecular Properties

• Compound Name: 1-cyclohexa-1,5-dien-1-yl-1-N'-methylethane-1,1-diamine
• PubChem CID: 129182146
• Molecular Formula: C₉H₁₆N₂
• Molecular Weight: 152.24 g/mol
• Exact Mass: 152.13
• IUPAC Name: 1-cyclohexa-1,5-dien-1-yl-1-N'-methylethane-1,1-diamine
• SMILES: CNC(C)(N)C1=CCCC=C1
• InChI: InChI=1S/C9H16N2/c1-9(10,11-2)8-6-4-3-5-7-8/h4,6-7,11H,3,5,10H2,1-2H3
• InChIKey: LQGMKGWOSZAZKS-UHFFFAOYSA-N
• XLogP: 1.16
• TPSA: 38.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 11
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	152.24
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,5-dien-1-yl-1-N'-methylethane-1,1-diamine?

The IUPAC name of 1-cyclohexa-1,5-dien-1-yl-1-N'-methylethane-1,1-diamine (CID 129182146) is 1-cyclohexa-1,5-dien-1-yl-1-N'-methylethane-1,1-diamine.

What is the SMILES notation for 1-cyclohexa-1,5-dien-1-yl-1-N'-methylethane-1,1-diamine?

The canonical SMILES for 1-cyclohexa-1,5-dien-1-yl-1-N'-methylethane-1,1-diamine is CNC(C)(N)C1=CCCC=C1.

What is the InChIKey of 1-cyclohexa-1,5-dien-1-yl-1-N'-methylethane-1,1-diamine?

The InChIKey is LQGMKGWOSZAZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2/c1-9(10,11-2)8-6-4-3-5-7-8/h4,6-7,11H,3,5,10H2,1-2H3.

What are the key properties of 1-cyclohexa-1,5-dien-1-yl-1-N'-methylethane-1,1-diamine?

1-cyclohexa-1,5-dien-1-yl-1-N'-methylethane-1,1-diamine has a molecular weight of 152.24 g/mol, XLogP of 1.16, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexa-1,5-dien-1-yl-1-N'-methylethane-1,1-diamine is sourced from PubChem (CID 129182146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 129182146 — identifiers, structure, computed properties (public domain)

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