4-N,4-N-diethylcyclohexa-2,4-diene-1,1,4-triamine

C10H19N3 — CID 69335160

IUPAC4-N,4-N-diethylcyclohexa-2,4-diene-1,1,4-triamine
SMILESCCN(CC)C1=CCC(N)(N)C=C1
InChIInChI=1S/C10H19N3/c1-3-13(4-2)9-5-7-10(11,12)8-6-9/h5-7H,3-4,8,11-12H2,1-2H3
InChIKeyXMGMKHXZVOFDJK-UHFFFAOYSA-N
MW181.28 g/mol
LogP0.79
Rot. Bonds3

About 4-N,4-N-diethylcyclohexa-2,4-diene-1,1,4-triamine

4-N,4-N-diethylcyclohexa-2,4-diene-1,1,4-triamine (PubChem CID 69335160) has the molecular formula C10H19N3 and a molecular weight of 181.28 g/mol. Its IUPAC name is 4-N,4-N-diethylcyclohexa-2,4-diene-1,1,4-triamine.

Molecular Properties

Compound Name4-N,4-N-diethylcyclohexa-2,4-diene-1,1,4-triamine
PubChem CID69335160
Molecular FormulaC10H19N3
Molecular Weight181.28 g/mol
Exact Mass181.16
IUPAC Name4-N,4-N-diethylcyclohexa-2,4-diene-1,1,4-triamine
SMILESCCN(CC)C1=CCC(N)(N)C=C1
InChIInChI=1S/C10H19N3/c1-3-13(4-2)9-5-7-10(11,12)8-6-9/h5-7H,3-4,8,11-12H2,1-2H3
InChIKeyXMGMKHXZVOFDJK-UHFFFAOYSA-N
XLogP0.79
TPSA55.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-diethylcyclohexa-2,4-diene-1,1,4-triamine?
The IUPAC name of 4-N,4-N-diethylcyclohexa-2,4-diene-1,1,4-triamine (CID 69335160) is 4-N,4-N-diethylcyclohexa-2,4-diene-1,1,4-triamine.
What is the SMILES notation for 4-N,4-N-diethylcyclohexa-2,4-diene-1,1,4-triamine?
The canonical SMILES for 4-N,4-N-diethylcyclohexa-2,4-diene-1,1,4-triamine is CCN(CC)C1=CCC(N)(N)C=C1.
What is the InChIKey of 4-N,4-N-diethylcyclohexa-2,4-diene-1,1,4-triamine?
The InChIKey is XMGMKHXZVOFDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3/c1-3-13(4-2)9-5-7-10(11,12)8-6-9/h5-7H,3-4,8,11-12H2,1-2H3.
What are the key properties of 4-N,4-N-diethylcyclohexa-2,4-diene-1,1,4-triamine?
4-N,4-N-diethylcyclohexa-2,4-diene-1,1,4-triamine has a molecular weight of 181.28 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-diethylcyclohexa-2,4-diene-1,1,4-triamine is sourced from PubChem (CID 69335160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).