6-methoxy-1-N'-methylcyclohexa-2,4-diene-1,1,3-triamine

C8H15N3O — CID 70586400

IUPAC6-methoxy-1-N'-methylcyclohexa-2,4-diene-1,1,3-triamine
SMILESCNC1(N)C=C(N)C=CC1OC
InChIInChI=1S/C8H15N3O/c1-11-8(10)5-6(9)3-4-7(8)12-2/h3-5,7,11H,9-10H2,1-2H3
InChIKeyPPMZEEGYGYBSTK-UHFFFAOYSA-N
MW169.23 g/mol
LogP-0.71
Rot. Bonds2

About 6-methoxy-1-N'-methylcyclohexa-2,4-diene-1,1,3-triamine

6-methoxy-1-N'-methylcyclohexa-2,4-diene-1,1,3-triamine (PubChem CID 70586400) has the molecular formula C8H15N3O and a molecular weight of 169.23 g/mol. Its IUPAC name is 6-methoxy-1-N'-methylcyclohexa-2,4-diene-1,1,3-triamine.

Molecular Properties

Compound Name6-methoxy-1-N'-methylcyclohexa-2,4-diene-1,1,3-triamine
PubChem CID70586400
Molecular FormulaC8H15N3O
Molecular Weight169.23 g/mol
Exact Mass169.12
IUPAC Name6-methoxy-1-N'-methylcyclohexa-2,4-diene-1,1,3-triamine
SMILESCNC1(N)C=C(N)C=CC1OC
InChIInChI=1S/C8H15N3O/c1-11-8(10)5-6(9)3-4-7(8)12-2/h3-5,7,11H,9-10H2,1-2H3
InChIKeyPPMZEEGYGYBSTK-UHFFFAOYSA-N
XLogP-0.71
TPSA73.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.23
LogP ≤ 5-0.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 6-methoxy-1-N'-methylcyclohexa-2,4-diene-1,1,3-triamine?
The IUPAC name of 6-methoxy-1-N'-methylcyclohexa-2,4-diene-1,1,3-triamine (CID 70586400) is 6-methoxy-1-N'-methylcyclohexa-2,4-diene-1,1,3-triamine.
What is the SMILES notation for 6-methoxy-1-N'-methylcyclohexa-2,4-diene-1,1,3-triamine?
The canonical SMILES for 6-methoxy-1-N'-methylcyclohexa-2,4-diene-1,1,3-triamine is CNC1(N)C=C(N)C=CC1OC.
What is the InChIKey of 6-methoxy-1-N'-methylcyclohexa-2,4-diene-1,1,3-triamine?
The InChIKey is PPMZEEGYGYBSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O/c1-11-8(10)5-6(9)3-4-7(8)12-2/h3-5,7,11H,9-10H2,1-2H3.
What are the key properties of 6-methoxy-1-N'-methylcyclohexa-2,4-diene-1,1,3-triamine?
6-methoxy-1-N'-methylcyclohexa-2,4-diene-1,1,3-triamine has a molecular weight of 169.23 g/mol, XLogP of -0.71, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1-N'-methylcyclohexa-2,4-diene-1,1,3-triamine is sourced from PubChem (CID 70586400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).