1-(oxan-4-yl)-2-(prop-2-ynylamino)ethanone

C10H15NO2 — CID 116589434

IUPAC1-(oxan-4-yl)-2-(prop-2-ynylamino)ethanone
SMILESC#CCNCC(=O)C1CCOCC1
InChIInChI=1S/C10H15NO2/c1-2-5-11-8-10(12)9-3-6-13-7-4-9/h1,9,11H,3-8H2
InChIKeyYDWQEWKOSUXHPW-UHFFFAOYSA-N
MW181.23 g/mol
LogP0.20
Rot. Bonds4

About 1-(oxan-4-yl)-2-(prop-2-ynylamino)ethanone

1-(oxan-4-yl)-2-(prop-2-ynylamino)ethanone (PubChem CID 116589434) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is 1-(oxan-4-yl)-2-(prop-2-ynylamino)ethanone.

Molecular Properties

Compound Name1-(oxan-4-yl)-2-(prop-2-ynylamino)ethanone
PubChem CID116589434
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Name1-(oxan-4-yl)-2-(prop-2-ynylamino)ethanone
SMILESC#CCNCC(=O)C1CCOCC1
InChIInChI=1S/C10H15NO2/c1-2-5-11-8-10(12)9-3-6-13-7-4-9/h1,9,11H,3-8H2
InChIKeyYDWQEWKOSUXHPW-UHFFFAOYSA-N
XLogP0.20
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(oxan-4-yl)-2-(prop-2-ynylamino)ethanone with MolForge

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

Launch Full Analysis

Related Compounds

1-(6-oxaspiro[4.5]decan-9-yl)-2-(prop-2-ynylamino)ethanone
CID 116589412
2-(cyclopropylamino)-1-(oxan-4-yl)ethanone
CID 116555092
tert-butyl N-[2-(oxan-4-yl)-2-oxoethyl]carbamate
CID 75406583
2-bromo-1-(oxan-4-yl)ethanone
CID 13197225
2-(dimethylamino)-1-(oxan-4-yl)ethanone
CID 79077529
1-(oxan-4-yl)pentane-1,4-dione
CID 62387198
3-methyl-1-(oxan-4-yl)butan-1-one
CID 63935044
2-(prop-2-ynylamino)acetic acid
CID 88693817
3,3-dimethyl-1-(prop-2-ynylamino)butan-2-one
CID 116589515
2-(prop-2-ynylamino)acetic acid;hydrochloride
CID 88630833
1-(prop-2-ynylamino)pent-4-yn-2-one
CID 116589319
3-ethyl-1-(oxan-4-yl)pentan-1-one
CID 82919619

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-yl)-2-(prop-2-ynylamino)ethanone?
The IUPAC name of 1-(oxan-4-yl)-2-(prop-2-ynylamino)ethanone (CID 116589434) is 1-(oxan-4-yl)-2-(prop-2-ynylamino)ethanone.
What is the SMILES notation for 1-(oxan-4-yl)-2-(prop-2-ynylamino)ethanone?
The canonical SMILES for 1-(oxan-4-yl)-2-(prop-2-ynylamino)ethanone is C#CCNCC(=O)C1CCOCC1.
What is the InChIKey of 1-(oxan-4-yl)-2-(prop-2-ynylamino)ethanone?
The InChIKey is YDWQEWKOSUXHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-2-5-11-8-10(12)9-3-6-13-7-4-9/h1,9,11H,3-8H2.
What are the key properties of 1-(oxan-4-yl)-2-(prop-2-ynylamino)ethanone?
1-(oxan-4-yl)-2-(prop-2-ynylamino)ethanone has a molecular weight of 181.23 g/mol, XLogP of 0.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-4-yl)-2-(prop-2-ynylamino)ethanone is sourced from PubChem (CID 116589434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).