2-methyl-7-(propan-2-ylamino)heptan-3-one

C11H23NO — CID 21305197

IUPAC2-methyl-7-(propan-2-ylamino)heptan-3-one
SMILESCC(C)NCCCCC(=O)C(C)C
InChIInChI=1S/C11H23NO/c1-9(2)11(13)7-5-6-8-12-10(3)4/h9-10,12H,5-8H2,1-4H3
InChIKeyIWQXIARVXUUYSS-UHFFFAOYSA-N
MW185.31 g/mol
LogP2.38
Rot. Bonds7

About 2-methyl-7-(propan-2-ylamino)heptan-3-one

2-methyl-7-(propan-2-ylamino)heptan-3-one (PubChem CID 21305197) has the molecular formula C11H23NO and a molecular weight of 185.31 g/mol. Its IUPAC name is 2-methyl-7-(propan-2-ylamino)heptan-3-one.

Molecular Properties

Compound Name2-methyl-7-(propan-2-ylamino)heptan-3-one
PubChem CID21305197
Molecular FormulaC11H23NO
Molecular Weight185.31 g/mol
Exact Mass185.18
IUPAC Name2-methyl-7-(propan-2-ylamino)heptan-3-one
SMILESCC(C)NCCCCC(=O)C(C)C
InChIInChI=1S/C11H23NO/c1-9(2)11(13)7-5-6-8-12-10(3)4/h9-10,12H,5-8H2,1-4H3
InChIKeyIWQXIARVXUUYSS-UHFFFAOYSA-N
XLogP2.38
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.31
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methyl-7-(propan-2-ylamino)heptan-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-7-(propan-2-ylamino)heptan-3-one?
The IUPAC name of 2-methyl-7-(propan-2-ylamino)heptan-3-one (CID 21305197) is 2-methyl-7-(propan-2-ylamino)heptan-3-one.
What is the SMILES notation for 2-methyl-7-(propan-2-ylamino)heptan-3-one?
The canonical SMILES for 2-methyl-7-(propan-2-ylamino)heptan-3-one is CC(C)NCCCCC(=O)C(C)C.
What is the InChIKey of 2-methyl-7-(propan-2-ylamino)heptan-3-one?
The InChIKey is IWQXIARVXUUYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23NO/c1-9(2)11(13)7-5-6-8-12-10(3)4/h9-10,12H,5-8H2,1-4H3.
What are the key properties of 2-methyl-7-(propan-2-ylamino)heptan-3-one?
2-methyl-7-(propan-2-ylamino)heptan-3-one has a molecular weight of 185.31 g/mol, XLogP of 2.38, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-7-(propan-2-ylamino)heptan-3-one is sourced from PubChem (CID 21305197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).