2-butoxy-N-[(3-methoxyoxolan-3-yl)methyl]ethanamine

C12H25NO3 — CID 104760709

IUPAC2-butoxy-N-[(3-methoxyoxolan-3-yl)methyl]ethanamine
SMILESCCCCOCCNCC1(OC)CCOC1
InChIInChI=1S/C12H25NO3/c1-3-4-7-15-9-6-13-10-12(14-2)5-8-16-11-12/h13H,3-11H2,1-2H3
InChIKeySJFAJTDWNHZDEI-UHFFFAOYSA-N
MW231.34 g/mol
LogP1.20
Rot. Bonds9

About 2-butoxy-N-[(3-methoxyoxolan-3-yl)methyl]ethanamine

2-butoxy-N-[(3-methoxyoxolan-3-yl)methyl]ethanamine (PubChem CID 104760709) has the molecular formula C12H25NO3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 2-butoxy-N-[(3-methoxyoxolan-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-butoxy-N-[(3-methoxyoxolan-3-yl)methyl]ethanamine
PubChem CID104760709
Molecular FormulaC12H25NO3
Molecular Weight231.34 g/mol
Exact Mass231.18
IUPAC Name2-butoxy-N-[(3-methoxyoxolan-3-yl)methyl]ethanamine
SMILESCCCCOCCNCC1(OC)CCOC1
InChIInChI=1S/C12H25NO3/c1-3-4-7-15-9-6-13-10-12(14-2)5-8-16-11-12/h13H,3-11H2,1-2H3
InChIKeySJFAJTDWNHZDEI-UHFFFAOYSA-N
XLogP1.20
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butoxy-N-[(3-methoxyoxolan-3-yl)methyl]ethanamine?
The IUPAC name of 2-butoxy-N-[(3-methoxyoxolan-3-yl)methyl]ethanamine (CID 104760709) is 2-butoxy-N-[(3-methoxyoxolan-3-yl)methyl]ethanamine.
What is the SMILES notation for 2-butoxy-N-[(3-methoxyoxolan-3-yl)methyl]ethanamine?
The canonical SMILES for 2-butoxy-N-[(3-methoxyoxolan-3-yl)methyl]ethanamine is CCCCOCCNCC1(OC)CCOC1.
What is the InChIKey of 2-butoxy-N-[(3-methoxyoxolan-3-yl)methyl]ethanamine?
The InChIKey is SJFAJTDWNHZDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3/c1-3-4-7-15-9-6-13-10-12(14-2)5-8-16-11-12/h13H,3-11H2,1-2H3.
What are the key properties of 2-butoxy-N-[(3-methoxyoxolan-3-yl)methyl]ethanamine?
2-butoxy-N-[(3-methoxyoxolan-3-yl)methyl]ethanamine has a molecular weight of 231.34 g/mol, XLogP of 1.20, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-N-[(3-methoxyoxolan-3-yl)methyl]ethanamine is sourced from PubChem (CID 104760709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).