4-chloro-1-N',3-dimethylcyclohexa-2,4-diene-1,1-diamine

C₈H₁₃ClN₂ — CID 154425048

About 4-chloro-1-N',3-dimethylcyclohexa-2,4-diene-1,1-diamine

4-chloro-1-N',3-dimethylcyclohexa-2,4-diene-1,1-diamine (PubChem CID 154425048) has the molecular formula C₈H₁₃ClN₂ and a molecular weight of 172.66 g/mol. Its IUPAC name is 4-chloro-1-N',3-dimethylcyclohexa-2,4-diene-1,1-diamine.

Molecular Properties

• Compound Name: 4-chloro-1-N',3-dimethylcyclohexa-2,4-diene-1,1-diamine
• PubChem CID: 154425048
• Molecular Formula: C₈H₁₃ClN₂
• Molecular Weight: 172.66 g/mol
• Exact Mass: 172.08
• IUPAC Name: 4-chloro-1-N',3-dimethylcyclohexa-2,4-diene-1,1-diamine
• SMILES: CNC1(N)C=C(C)C(Cl)=CC1
• InChI: InChI=1S/C8H13ClN2/c1-6-5-8(10,11-2)4-3-7(6)9/h3,5,11H,4,10H2,1-2H3
• InChIKey: YIHGYACVMSRXJG-UHFFFAOYSA-N
• XLogP: 1.33
• TPSA: 38.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 11
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	172.66
LogP ≤ 5	1.33
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 4-chloro-1-N',3-dimethylcyclohexa-2,4-diene-1,1-diamine?

The IUPAC name of 4-chloro-1-N',3-dimethylcyclohexa-2,4-diene-1,1-diamine (CID 154425048) is 4-chloro-1-N',3-dimethylcyclohexa-2,4-diene-1,1-diamine.

What is the SMILES notation for 4-chloro-1-N',3-dimethylcyclohexa-2,4-diene-1,1-diamine?

The canonical SMILES for 4-chloro-1-N',3-dimethylcyclohexa-2,4-diene-1,1-diamine is CNC1(N)C=C(C)C(Cl)=CC1.

What is the InChIKey of 4-chloro-1-N',3-dimethylcyclohexa-2,4-diene-1,1-diamine?

The InChIKey is YIHGYACVMSRXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13ClN2/c1-6-5-8(10,11-2)4-3-7(6)9/h3,5,11H,4,10H2,1-2H3.

What are the key properties of 4-chloro-1-N',3-dimethylcyclohexa-2,4-diene-1,1-diamine?

4-chloro-1-N',3-dimethylcyclohexa-2,4-diene-1,1-diamine has a molecular weight of 172.66 g/mol, XLogP of 1.33, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-1-N',3-dimethylcyclohexa-2,4-diene-1,1-diamine is sourced from PubChem (CID 154425048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154425048 — identifiers, structure, computed properties (public domain)

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