3-[[[(E)-but-2-enyl]amino]methyl]oxolan-3-ol

C9H17NO2 — CID 106100390

IUPAC3-[[[(E)-but-2-enyl]amino]methyl]oxolan-3-ol
SMILESC/C=C/CNCC1(O)CCOC1
InChIInChI=1S/C9H17NO2/c1-2-3-5-10-7-9(11)4-6-12-8-9/h2-3,10-11H,4-8H2,1H3/b3-2+
InChIKeyJPZYKYYSRZGSKV-NSCUHMNNSA-N
MW171.24 g/mol
LogP0.30
Rot. Bonds4

About 3-[[[(E)-but-2-enyl]amino]methyl]oxolan-3-ol

3-[[[(E)-but-2-enyl]amino]methyl]oxolan-3-ol (PubChem CID 106100390) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 3-[[[(E)-but-2-enyl]amino]methyl]oxolan-3-ol.

Molecular Properties

Compound Name3-[[[(E)-but-2-enyl]amino]methyl]oxolan-3-ol
PubChem CID106100390
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name3-[[[(E)-but-2-enyl]amino]methyl]oxolan-3-ol
SMILESC/C=C/CNCC1(O)CCOC1
InChIInChI=1S/C9H17NO2/c1-2-3-5-10-7-9(11)4-6-12-8-9/h2-3,10-11H,4-8H2,1H3/b3-2+
InChIKeyJPZYKYYSRZGSKV-NSCUHMNNSA-N
XLogP0.30
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of 3-[[[(E)-but-2-enyl]amino]methyl]oxolan-3-ol?
The IUPAC name of 3-[[[(E)-but-2-enyl]amino]methyl]oxolan-3-ol (CID 106100390) is 3-[[[(E)-but-2-enyl]amino]methyl]oxolan-3-ol.
What is the SMILES notation for 3-[[[(E)-but-2-enyl]amino]methyl]oxolan-3-ol?
The canonical SMILES for 3-[[[(E)-but-2-enyl]amino]methyl]oxolan-3-ol is C/C=C/CNCC1(O)CCOC1.
What is the InChIKey of 3-[[[(E)-but-2-enyl]amino]methyl]oxolan-3-ol?
The InChIKey is JPZYKYYSRZGSKV-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H17NO2/c1-2-3-5-10-7-9(11)4-6-12-8-9/h2-3,10-11H,4-8H2,1H3/b3-2+.
What are the key properties of 3-[[[(E)-but-2-enyl]amino]methyl]oxolan-3-ol?
3-[[[(E)-but-2-enyl]amino]methyl]oxolan-3-ol has a molecular weight of 171.24 g/mol, XLogP of 0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(E)-but-2-enyl]amino]methyl]oxolan-3-ol is sourced from PubChem (CID 106100390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).