3-amino-3-methyl-1-propoxypentan-2-one

C9H19NO2 — CID 116590408

IUPAC3-amino-3-methyl-1-propoxypentan-2-one
SMILESCCCOCC(=O)C(C)(N)CC
InChIInChI=1S/C9H19NO2/c1-4-6-12-7-8(11)9(3,10)5-2/h4-7,10H2,1-3H3
InChIKeyLXJIWYUFTWZYLS-UHFFFAOYSA-N
MW173.26 g/mol
LogP1.11
Rot. Bonds6

About 3-amino-3-methyl-1-propoxypentan-2-one

3-amino-3-methyl-1-propoxypentan-2-one (PubChem CID 116590408) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is 3-amino-3-methyl-1-propoxypentan-2-one.

Molecular Properties

Compound Name3-amino-3-methyl-1-propoxypentan-2-one
PubChem CID116590408
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Name3-amino-3-methyl-1-propoxypentan-2-one
SMILESCCCOCC(=O)C(C)(N)CC
InChIInChI=1S/C9H19NO2/c1-4-6-12-7-8(11)9(3,10)5-2/h4-7,10H2,1-3H3
InChIKeyLXJIWYUFTWZYLS-UHFFFAOYSA-N
XLogP1.11
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-amino-3-methyl-1-propoxypentan-2-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 3-amino-3-methyl-1-propoxypentan-2-one?
The IUPAC name of 3-amino-3-methyl-1-propoxypentan-2-one (CID 116590408) is 3-amino-3-methyl-1-propoxypentan-2-one.
What is the SMILES notation for 3-amino-3-methyl-1-propoxypentan-2-one?
The canonical SMILES for 3-amino-3-methyl-1-propoxypentan-2-one is CCCOCC(=O)C(C)(N)CC.
What is the InChIKey of 3-amino-3-methyl-1-propoxypentan-2-one?
The InChIKey is LXJIWYUFTWZYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2/c1-4-6-12-7-8(11)9(3,10)5-2/h4-7,10H2,1-3H3.
What are the key properties of 3-amino-3-methyl-1-propoxypentan-2-one?
3-amino-3-methyl-1-propoxypentan-2-one has a molecular weight of 173.26 g/mol, XLogP of 1.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-methyl-1-propoxypentan-2-one is sourced from PubChem (CID 116590408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).