N-[[5-(but-3-enoxymethyl)oxolan-2-yl]methyl]ethanamine

C12H23NO2 — CID 62443250

IUPACN-[[5-(but-3-enoxymethyl)oxolan-2-yl]methyl]ethanamine
SMILESC=CCCOCC1CCC(CNCC)O1
InChIInChI=1S/C12H23NO2/c1-3-5-8-14-10-12-7-6-11(15-12)9-13-4-2/h3,11-13H,1,4-10H2,2H3
InChIKeyKXTZQXSHFJAKED-UHFFFAOYSA-N
MW213.32 g/mol
LogP1.74
Rot. Bonds8

About N-[[5-(but-3-enoxymethyl)oxolan-2-yl]methyl]ethanamine

N-[[5-(but-3-enoxymethyl)oxolan-2-yl]methyl]ethanamine (PubChem CID 62443250) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is N-[[5-(but-3-enoxymethyl)oxolan-2-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[5-(but-3-enoxymethyl)oxolan-2-yl]methyl]ethanamine
PubChem CID62443250
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC NameN-[[5-(but-3-enoxymethyl)oxolan-2-yl]methyl]ethanamine
SMILESC=CCCOCC1CCC(CNCC)O1
InChIInChI=1S/C12H23NO2/c1-3-5-8-14-10-12-7-6-11(15-12)9-13-4-2/h3,11-13H,1,4-10H2,2H3
InChIKeyKXTZQXSHFJAKED-UHFFFAOYSA-N
XLogP1.74
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 51.74
H-Bond Donors ≤ 51
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 N-[[5-(but-3-enoxymethyl)oxolan-2-yl]methyl]ethanamine?
The IUPAC name of N-[[5-(but-3-enoxymethyl)oxolan-2-yl]methyl]ethanamine (CID 62443250) is N-[[5-(but-3-enoxymethyl)oxolan-2-yl]methyl]ethanamine.
What is the SMILES notation for N-[[5-(but-3-enoxymethyl)oxolan-2-yl]methyl]ethanamine?
The canonical SMILES for N-[[5-(but-3-enoxymethyl)oxolan-2-yl]methyl]ethanamine is C=CCCOCC1CCC(CNCC)O1.
What is the InChIKey of N-[[5-(but-3-enoxymethyl)oxolan-2-yl]methyl]ethanamine?
The InChIKey is KXTZQXSHFJAKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-3-5-8-14-10-12-7-6-11(15-12)9-13-4-2/h3,11-13H,1,4-10H2,2H3.
What are the key properties of N-[[5-(but-3-enoxymethyl)oxolan-2-yl]methyl]ethanamine?
N-[[5-(but-3-enoxymethyl)oxolan-2-yl]methyl]ethanamine has a molecular weight of 213.32 g/mol, XLogP of 1.74, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(but-3-enoxymethyl)oxolan-2-yl]methyl]ethanamine is sourced from PubChem (CID 62443250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).