4,8-diamino-2-methyloctan-3-one

C9H20N2O — CID 20612173

IUPAC4,8-diamino-2-methyloctan-3-one
SMILESCC(C)C(=O)C(N)CCCCN
InChIInChI=1S/C9H20N2O/c1-7(2)9(12)8(11)5-3-4-6-10/h7-8H,3-6,10-11H2,1-2H3
InChIKeyVBZKCUNUWIOBQJ-UHFFFAOYSA-N
MW172.27 g/mol
LogP0.67
Rot. Bonds6

About 4,8-diamino-2-methyloctan-3-one

4,8-diamino-2-methyloctan-3-one (PubChem CID 20612173) has the molecular formula C9H20N2O and a molecular weight of 172.27 g/mol. Its IUPAC name is 4,8-diamino-2-methyloctan-3-one.

Molecular Properties

Compound Name4,8-diamino-2-methyloctan-3-one
PubChem CID20612173
Molecular FormulaC9H20N2O
Molecular Weight172.27 g/mol
Exact Mass172.16
IUPAC Name4,8-diamino-2-methyloctan-3-one
SMILESCC(C)C(=O)C(N)CCCCN
InChIInChI=1S/C9H20N2O/c1-7(2)9(12)8(11)5-3-4-6-10/h7-8H,3-6,10-11H2,1-2H3
InChIKeyVBZKCUNUWIOBQJ-UHFFFAOYSA-N
XLogP0.67
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,8-diamino-2-methyloctan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,8-diamino-2-methyloctan-3-one?
The IUPAC name of 4,8-diamino-2-methyloctan-3-one (CID 20612173) is 4,8-diamino-2-methyloctan-3-one.
What is the SMILES notation for 4,8-diamino-2-methyloctan-3-one?
The canonical SMILES for 4,8-diamino-2-methyloctan-3-one is CC(C)C(=O)C(N)CCCCN.
What is the InChIKey of 4,8-diamino-2-methyloctan-3-one?
The InChIKey is VBZKCUNUWIOBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2O/c1-7(2)9(12)8(11)5-3-4-6-10/h7-8H,3-6,10-11H2,1-2H3.
What are the key properties of 4,8-diamino-2-methyloctan-3-one?
4,8-diamino-2-methyloctan-3-one has a molecular weight of 172.27 g/mol, XLogP of 0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-diamino-2-methyloctan-3-one is sourced from PubChem (CID 20612173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).