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

C9H17NO2 — CID 106100433

IUPAC3-[(but-3-enylamino)methyl]oxolan-3-ol
SMILESC=CCCNCC1(O)CCOC1
InChIInChI=1S/C9H17NO2/c1-2-3-5-10-7-9(11)4-6-12-8-9/h2,10-11H,1,3-8H2
InChIKeyUZDOZDYXVKMMGD-UHFFFAOYSA-N
MW171.24 g/mol
LogP0.30
Rot. Bonds5

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

3-[(but-3-enylamino)methyl]oxolan-3-ol (PubChem CID 106100433) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 3-[(but-3-enylamino)methyl]oxolan-3-ol.

Molecular Properties

Compound Name3-[(but-3-enylamino)methyl]oxolan-3-ol
PubChem CID106100433
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name3-[(but-3-enylamino)methyl]oxolan-3-ol
SMILESC=CCCNCC1(O)CCOC1
InChIInChI=1S/C9H17NO2/c1-2-3-5-10-7-9(11)4-6-12-8-9/h2,10-11H,1,3-8H2
InChIKeyUZDOZDYXVKMMGD-UHFFFAOYSA-N
XLogP0.30
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(Propylaminomethyl)oxolan-3-ol
CID 63333473
N-[(3-hydroxyoxolan-3-yl)methyl]pent-4-enamide
CID 103849251
3-[(Hex-5-en-2-ylamino)methyl]oxolan-3-ol
CID 104583578
N-[(3-methoxyoxolan-3-yl)methyl]but-3-en-1-amine
CID 104760773
N-[(3-methoxyoxolan-3-yl)methyl]prop-2-en-1-amine
CID 104760901
N-[(3-methoxyoxolan-3-yl)methyl]pent-4-en-1-amine
CID 104760906
3-[[(3-Methoxy-3-methylbutyl)amino]methyl]oxolan-3-ol
CID 106100024
3-(Butylaminomethyl)oxolan-3-ol
CID 106100049
3-[[[(E)-but-2-enyl]amino]methyl]oxolan-3-ol
CID 106100390
3-[(3-Hydroxypropylamino)methyl]oxolan-3-ol
CID 106100421
3-[(2-Methylidenebutylamino)methyl]oxolan-3-ol
CID 106100453
3-[(3-Methoxypropylamino)methyl]oxolan-3-ol
CID 106100465

Frequently Asked Questions

What is the IUPAC name of 3-[(but-3-enylamino)methyl]oxolan-3-ol?
The IUPAC name of 3-[(but-3-enylamino)methyl]oxolan-3-ol (CID 106100433) is 3-[(but-3-enylamino)methyl]oxolan-3-ol.
What is the SMILES notation for 3-[(but-3-enylamino)methyl]oxolan-3-ol?
The canonical SMILES for 3-[(but-3-enylamino)methyl]oxolan-3-ol is C=CCCNCC1(O)CCOC1.
What is the InChIKey of 3-[(but-3-enylamino)methyl]oxolan-3-ol?
The InChIKey is UZDOZDYXVKMMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-2-3-5-10-7-9(11)4-6-12-8-9/h2,10-11H,1,3-8H2.
What are the key properties of 3-[(but-3-enylamino)methyl]oxolan-3-ol?
3-[(but-3-enylamino)methyl]oxolan-3-ol has a molecular weight of 171.24 g/mol, XLogP of 0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(but-3-enylamino)methyl]oxolan-3-ol is sourced from PubChem (CID 106100433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).