3-[(but-3-ynylamino)methyl]oxolan-3-ol

C9H15NO2 — CID 106100602

IUPAC3-[(but-3-ynylamino)methyl]oxolan-3-ol
SMILESC#CCCNCC1(O)CCOC1
InChIInChI=1S/C9H15NO2/c1-2-3-5-10-7-9(11)4-6-12-8-9/h1,10-11H,3-8H2
InChIKeyHASHKZNGONMYNK-UHFFFAOYSA-N
MW169.22 g/mol
LogP-0.25
Rot. Bonds4

About 3-[(but-3-ynylamino)methyl]oxolan-3-ol

3-[(but-3-ynylamino)methyl]oxolan-3-ol (PubChem CID 106100602) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 3-[(but-3-ynylamino)methyl]oxolan-3-ol.

Molecular Properties

Compound Name3-[(but-3-ynylamino)methyl]oxolan-3-ol
PubChem CID106100602
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name3-[(but-3-ynylamino)methyl]oxolan-3-ol
SMILESC#CCCNCC1(O)CCOC1
InChIInChI=1S/C9H15NO2/c1-2-3-5-10-7-9(11)4-6-12-8-9/h1,10-11H,3-8H2
InChIKeyHASHKZNGONMYNK-UHFFFAOYSA-N
XLogP-0.25
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-hydroxyethylamino)methyl]oxolan-3-ol
CID 106100620
3-[(2-propan-2-ylsulfonylethylamino)methyl]oxolan-3-ol
CID 106100386
3-[(2-cyclohexylethylamino)methyl]oxolan-3-ol
CID 103529150
3-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]oxolan-3-ol
CID 106099957
N'-hydroxy-5-[(3-hydroxyoxolan-3-yl)methylamino]pentanimidamide
CID 106101846
3-[[2-(oxolan-2-yl)ethylamino]methyl]oxolan-3-ol
CID 106100567
2-[[(3-hydroxyoxolan-3-yl)methylamino]methyl]-2-methylpropane-1,3-diol
CID 106100783
3-[[(2-ethyl-2-hydroxybutyl)amino]methyl]oxolan-3-ol
CID 106100787
3-[(2-methoxypropylamino)methyl]oxolan-3-ol
CID 106100785
1-[(pent-4-ynylamino)methyl]cyclohexan-1-ol
CID 115664087
2-chloro-N-[(3-hydroxyoxolan-3-yl)methyl]acetamide
CID 106765719
5-[(4-hydroxyoxan-4-yl)methylamino]pentanenitrile
CID 81130543

Frequently Asked Questions

What is the IUPAC name of 3-[(but-3-ynylamino)methyl]oxolan-3-ol?
The IUPAC name of 3-[(but-3-ynylamino)methyl]oxolan-3-ol (CID 106100602) is 3-[(but-3-ynylamino)methyl]oxolan-3-ol.
What is the SMILES notation for 3-[(but-3-ynylamino)methyl]oxolan-3-ol?
The canonical SMILES for 3-[(but-3-ynylamino)methyl]oxolan-3-ol is C#CCCNCC1(O)CCOC1.
What is the InChIKey of 3-[(but-3-ynylamino)methyl]oxolan-3-ol?
The InChIKey is HASHKZNGONMYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-2-3-5-10-7-9(11)4-6-12-8-9/h1,10-11H,3-8H2.
What are the key properties of 3-[(but-3-ynylamino)methyl]oxolan-3-ol?
3-[(but-3-ynylamino)methyl]oxolan-3-ol has a molecular weight of 169.22 g/mol, XLogP of -0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(but-3-ynylamino)methyl]oxolan-3-ol is sourced from PubChem (CID 106100602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).