8-amino-4-(aminomethylamino)-2,2-dimethyloctan-3-one

C11H25N3O — CID 170794418

IUPAC8-amino-4-(aminomethylamino)-2,2-dimethyloctan-3-one
SMILESCC(C)(C)C(=O)C(CCCCN)NCN
InChIInChI=1S/C11H25N3O/c1-11(2,3)10(15)9(14-8-13)6-4-5-7-12/h9,14H,4-8,12-13H2,1-3H3
InChIKeyOCRJSGZDWFJZAS-UHFFFAOYSA-N
MW215.34 g/mol
LogP0.61
Rot. Bonds7

About 8-amino-4-(aminomethylamino)-2,2-dimethyloctan-3-one

8-amino-4-(aminomethylamino)-2,2-dimethyloctan-3-one (PubChem CID 170794418) has the molecular formula C11H25N3O and a molecular weight of 215.34 g/mol. Its IUPAC name is 8-amino-4-(aminomethylamino)-2,2-dimethyloctan-3-one.

Molecular Properties

Compound Name8-amino-4-(aminomethylamino)-2,2-dimethyloctan-3-one
PubChem CID170794418
Molecular FormulaC11H25N3O
Molecular Weight215.34 g/mol
Exact Mass215.20
IUPAC Name8-amino-4-(aminomethylamino)-2,2-dimethyloctan-3-one
SMILESCC(C)(C)C(=O)C(CCCCN)NCN
InChIInChI=1S/C11H25N3O/c1-11(2,3)10(15)9(14-8-13)6-4-5-7-12/h9,14H,4-8,12-13H2,1-3H3
InChIKeyOCRJSGZDWFJZAS-UHFFFAOYSA-N
XLogP0.61
TPSA81.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 50.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-amino-4-(aminomethylamino)-2,2-dimethyloctan-3-one?
The IUPAC name of 8-amino-4-(aminomethylamino)-2,2-dimethyloctan-3-one (CID 170794418) is 8-amino-4-(aminomethylamino)-2,2-dimethyloctan-3-one.
What is the SMILES notation for 8-amino-4-(aminomethylamino)-2,2-dimethyloctan-3-one?
The canonical SMILES for 8-amino-4-(aminomethylamino)-2,2-dimethyloctan-3-one is CC(C)(C)C(=O)C(CCCCN)NCN.
What is the InChIKey of 8-amino-4-(aminomethylamino)-2,2-dimethyloctan-3-one?
The InChIKey is OCRJSGZDWFJZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25N3O/c1-11(2,3)10(15)9(14-8-13)6-4-5-7-12/h9,14H,4-8,12-13H2,1-3H3.
What are the key properties of 8-amino-4-(aminomethylamino)-2,2-dimethyloctan-3-one?
8-amino-4-(aminomethylamino)-2,2-dimethyloctan-3-one has a molecular weight of 215.34 g/mol, XLogP of 0.61, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-amino-4-(aminomethylamino)-2,2-dimethyloctan-3-one is sourced from PubChem (CID 170794418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).