4-[but-3-ynyl(methyl)amino]cyclohexan-1-one

C11H17NO — CID 79119767

IUPAC4-[but-3-ynyl(methyl)amino]cyclohexan-1-one
SMILESC#CCCN(C)C1CCC(=O)CC1
InChIInChI=1S/C11H17NO/c1-3-4-9-12(2)10-5-7-11(13)8-6-10/h1,10H,4-9H2,2H3
InChIKeyGMHJLPYSHKIDMJ-UHFFFAOYSA-N
MW179.26 g/mol
LogP1.45
Rot. Bonds3

About 4-[but-3-ynyl(methyl)amino]cyclohexan-1-one

4-[but-3-ynyl(methyl)amino]cyclohexan-1-one (PubChem CID 79119767) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 4-[but-3-ynyl(methyl)amino]cyclohexan-1-one.

Molecular Properties

Compound Name4-[but-3-ynyl(methyl)amino]cyclohexan-1-one
PubChem CID79119767
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name4-[but-3-ynyl(methyl)amino]cyclohexan-1-one
SMILESC#CCCN(C)C1CCC(=O)CC1
InChIInChI=1S/C11H17NO/c1-3-4-9-12(2)10-5-7-11(13)8-6-10/h1,10H,4-9H2,2H3
InChIKeyGMHJLPYSHKIDMJ-UHFFFAOYSA-N
XLogP1.45
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[but-3-ynyl(methyl)amino]cyclohexan-1-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-[but-3-ynyl(methyl)amino]cyclohexan-1-one?
The IUPAC name of 4-[but-3-ynyl(methyl)amino]cyclohexan-1-one (CID 79119767) is 4-[but-3-ynyl(methyl)amino]cyclohexan-1-one.
What is the SMILES notation for 4-[but-3-ynyl(methyl)amino]cyclohexan-1-one?
The canonical SMILES for 4-[but-3-ynyl(methyl)amino]cyclohexan-1-one is C#CCCN(C)C1CCC(=O)CC1.
What is the InChIKey of 4-[but-3-ynyl(methyl)amino]cyclohexan-1-one?
The InChIKey is GMHJLPYSHKIDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-3-4-9-12(2)10-5-7-11(13)8-6-10/h1,10H,4-9H2,2H3.
What are the key properties of 4-[but-3-ynyl(methyl)amino]cyclohexan-1-one?
4-[but-3-ynyl(methyl)amino]cyclohexan-1-one has a molecular weight of 179.26 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[but-3-ynyl(methyl)amino]cyclohexan-1-one is sourced from PubChem (CID 79119767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).