2-methyl-8-(propan-2-ylamino)octan-3-one

C12H25NO — CID 20736426

IUPAC2-methyl-8-(propan-2-ylamino)octan-3-one
SMILESCC(C)NCCCCCC(=O)C(C)C
InChIInChI=1S/C12H25NO/c1-10(2)12(14)8-6-5-7-9-13-11(3)4/h10-11,13H,5-9H2,1-4H3
InChIKeyFXIYLRSRTGPXKT-UHFFFAOYSA-N
MW199.34 g/mol
LogP2.77
Rot. Bonds8

About 2-methyl-8-(propan-2-ylamino)octan-3-one

2-methyl-8-(propan-2-ylamino)octan-3-one (PubChem CID 20736426) has the molecular formula C12H25NO and a molecular weight of 199.34 g/mol. Its IUPAC name is 2-methyl-8-(propan-2-ylamino)octan-3-one.

Molecular Properties

Compound Name2-methyl-8-(propan-2-ylamino)octan-3-one
PubChem CID20736426
Molecular FormulaC12H25NO
Molecular Weight199.34 g/mol
Exact Mass199.19
IUPAC Name2-methyl-8-(propan-2-ylamino)octan-3-one
SMILESCC(C)NCCCCCC(=O)C(C)C
InChIInChI=1S/C12H25NO/c1-10(2)12(14)8-6-5-7-9-13-11(3)4/h10-11,13H,5-9H2,1-4H3
InChIKeyFXIYLRSRTGPXKT-UHFFFAOYSA-N
XLogP2.77
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methyl-8-(propan-2-ylamino)octan-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 2-methyl-8-(propan-2-ylamino)octan-3-one?
The IUPAC name of 2-methyl-8-(propan-2-ylamino)octan-3-one (CID 20736426) is 2-methyl-8-(propan-2-ylamino)octan-3-one.
What is the SMILES notation for 2-methyl-8-(propan-2-ylamino)octan-3-one?
The canonical SMILES for 2-methyl-8-(propan-2-ylamino)octan-3-one is CC(C)NCCCCCC(=O)C(C)C.
What is the InChIKey of 2-methyl-8-(propan-2-ylamino)octan-3-one?
The InChIKey is FXIYLRSRTGPXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO/c1-10(2)12(14)8-6-5-7-9-13-11(3)4/h10-11,13H,5-9H2,1-4H3.
What are the key properties of 2-methyl-8-(propan-2-ylamino)octan-3-one?
2-methyl-8-(propan-2-ylamino)octan-3-one has a molecular weight of 199.34 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8-(propan-2-ylamino)octan-3-one is sourced from PubChem (CID 20736426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).