N,6-dimethyl-3-prop-2-enyl-4H-azepin-2-amine

C₁₁H₁₆N₂ — CID 143711834

About N,6-dimethyl-3-prop-2-enyl-4H-azepin-2-amine

N,6-dimethyl-3-prop-2-enyl-4H-azepin-2-amine (PubChem CID 143711834) has the molecular formula C₁₁H₁₆N₂ and a molecular weight of 176.26 g/mol. Its IUPAC name is N,6-dimethyl-3-prop-2-enyl-4H-azepin-2-amine.

Molecular Properties

• Compound Name: N,6-dimethyl-3-prop-2-enyl-4H-azepin-2-amine
• PubChem CID: 143711834
• Molecular Formula: C₁₁H₁₆N₂
• Molecular Weight: 176.26 g/mol
• Exact Mass: 176.13
• IUPAC Name: N,6-dimethyl-3-prop-2-enyl-4H-azepin-2-amine
• SMILES: C=CCC1=C(NC)N=CC(C)=CC1
• InChI: InChI=1S/C11H16N2/c1-4-5-10-7-6-9(2)8-13-11(10)12-3/h4,6,8,12H,1,5,7H2,2-3H3
• InChIKey: PGHPDALUKAWVFX-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 24.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	176.26
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,6-dimethyl-3-prop-2-enyl-4H-azepin-2-amine?

The IUPAC name of N,6-dimethyl-3-prop-2-enyl-4H-azepin-2-amine (CID 143711834) is N,6-dimethyl-3-prop-2-enyl-4H-azepin-2-amine.

What is the SMILES notation for N,6-dimethyl-3-prop-2-enyl-4H-azepin-2-amine?

The canonical SMILES for N,6-dimethyl-3-prop-2-enyl-4H-azepin-2-amine is C=CCC1=C(NC)N=CC(C)=CC1.

What is the InChIKey of N,6-dimethyl-3-prop-2-enyl-4H-azepin-2-amine?

The InChIKey is PGHPDALUKAWVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2/c1-4-5-10-7-6-9(2)8-13-11(10)12-3/h4,6,8,12H,1,5,7H2,2-3H3.

What are the key properties of N,6-dimethyl-3-prop-2-enyl-4H-azepin-2-amine?

N,6-dimethyl-3-prop-2-enyl-4H-azepin-2-amine has a molecular weight of 176.26 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N,6-dimethyl-3-prop-2-enyl-4H-azepin-2-amine is sourced from PubChem (CID 143711834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 143711834 — identifiers, structure, computed properties (public domain)

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