6-(aminomethyl)-4-imino-1-N,5-dimethylcyclohexa-1,5-diene-1,2,3-triamine

C9H17N5 — CID 163660896

IUPAC6-(aminomethyl)-4-imino-1-N,5-dimethylcyclohexa-1,5-diene-1,2,3-triamine
SMILES[H]/N=C1\C(C)=C(CN)C(NC)=C(N)C1N
InChIInChI=1S/C9H17N5/c1-4-5(3-10)9(14-2)8(13)7(12)6(4)11/h7,11,14H,3,10,12-13H2,1-2H3/b11-6+
InChIKeyKOEDJIUYXFNVGJ-IZZDOVSWSA-N
MW195.27 g/mol
LogP-0.99
Rot. Bonds2

About 6-(aminomethyl)-4-imino-1-N,5-dimethylcyclohexa-1,5-diene-1,2,3-triamine

6-(aminomethyl)-4-imino-1-N,5-dimethylcyclohexa-1,5-diene-1,2,3-triamine (PubChem CID 163660896) has the molecular formula C9H17N5 and a molecular weight of 195.27 g/mol. Its IUPAC name is 6-(aminomethyl)-4-imino-1-N,5-dimethylcyclohexa-1,5-diene-1,2,3-triamine.

Molecular Properties

Compound Name6-(aminomethyl)-4-imino-1-N,5-dimethylcyclohexa-1,5-diene-1,2,3-triamine
PubChem CID163660896
Molecular FormulaC9H17N5
Molecular Weight195.27 g/mol
Exact Mass195.15
IUPAC Name6-(aminomethyl)-4-imino-1-N,5-dimethylcyclohexa-1,5-diene-1,2,3-triamine
SMILES[H]/N=C1\C(C)=C(CN)C(NC)=C(N)C1N
InChIInChI=1S/C9H17N5/c1-4-5(3-10)9(14-2)8(13)7(12)6(4)11/h7,11,14H,3,10,12-13H2,1-2H3/b11-6+
InChIKeyKOEDJIUYXFNVGJ-IZZDOVSWSA-N
XLogP-0.99
TPSA113.94 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.27
LogP ≤ 5-0.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-4-imino-1-N,5-dimethylcyclohexa-1,5-diene-1,2,3-triamine?
The IUPAC name of 6-(aminomethyl)-4-imino-1-N,5-dimethylcyclohexa-1,5-diene-1,2,3-triamine (CID 163660896) is 6-(aminomethyl)-4-imino-1-N,5-dimethylcyclohexa-1,5-diene-1,2,3-triamine.
What is the SMILES notation for 6-(aminomethyl)-4-imino-1-N,5-dimethylcyclohexa-1,5-diene-1,2,3-triamine?
The canonical SMILES for 6-(aminomethyl)-4-imino-1-N,5-dimethylcyclohexa-1,5-diene-1,2,3-triamine is [H]/N=C1\C(C)=C(CN)C(NC)=C(N)C1N.
What is the InChIKey of 6-(aminomethyl)-4-imino-1-N,5-dimethylcyclohexa-1,5-diene-1,2,3-triamine?
The InChIKey is KOEDJIUYXFNVGJ-IZZDOVSWSA-N. The full InChI is InChI=1S/C9H17N5/c1-4-5(3-10)9(14-2)8(13)7(12)6(4)11/h7,11,14H,3,10,12-13H2,1-2H3/b11-6+.
What are the key properties of 6-(aminomethyl)-4-imino-1-N,5-dimethylcyclohexa-1,5-diene-1,2,3-triamine?
6-(aminomethyl)-4-imino-1-N,5-dimethylcyclohexa-1,5-diene-1,2,3-triamine has a molecular weight of 195.27 g/mol, XLogP of -0.99, 2 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-4-imino-1-N,5-dimethylcyclohexa-1,5-diene-1,2,3-triamine is sourced from PubChem (CID 163660896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).