1-butoxy-3-(2-methylpyrrolidin-1-yl)propan-2-ol

C12H25NO2 — CID 3125914

IUPAC1-butoxy-3-(2-methylpyrrolidin-1-yl)propan-2-ol
SMILESCCCCOCC(O)CN1CCCC1C
InChIInChI=1S/C12H25NO2/c1-3-4-8-15-10-12(14)9-13-7-5-6-11(13)2/h11-12,14H,3-10H2,1-2H3
InChIKeyZNXSXINCQFHEIW-UHFFFAOYSA-N
MW215.34 g/mol
LogP1.65
Rot. Bonds7

About 1-butoxy-3-(2-methylpyrrolidin-1-yl)propan-2-ol

1-butoxy-3-(2-methylpyrrolidin-1-yl)propan-2-ol (PubChem CID 3125914) has the molecular formula C12H25NO2 and a molecular weight of 215.34 g/mol. Its IUPAC name is 1-butoxy-3-(2-methylpyrrolidin-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-butoxy-3-(2-methylpyrrolidin-1-yl)propan-2-ol
PubChem CID3125914
Molecular FormulaC12H25NO2
Molecular Weight215.34 g/mol
Exact Mass215.19
IUPAC Name1-butoxy-3-(2-methylpyrrolidin-1-yl)propan-2-ol
SMILESCCCCOCC(O)CN1CCCC1C
InChIInChI=1S/C12H25NO2/c1-3-4-8-15-10-12(14)9-13-7-5-6-11(13)2/h11-12,14H,3-10H2,1-2H3
InChIKeyZNXSXINCQFHEIW-UHFFFAOYSA-N
XLogP1.65
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-butoxy-3-(2-methylpyrrolidin-1-yl)propan-2-ol?
The IUPAC name of 1-butoxy-3-(2-methylpyrrolidin-1-yl)propan-2-ol (CID 3125914) is 1-butoxy-3-(2-methylpyrrolidin-1-yl)propan-2-ol.
What is the SMILES notation for 1-butoxy-3-(2-methylpyrrolidin-1-yl)propan-2-ol?
The canonical SMILES for 1-butoxy-3-(2-methylpyrrolidin-1-yl)propan-2-ol is CCCCOCC(O)CN1CCCC1C.
What is the InChIKey of 1-butoxy-3-(2-methylpyrrolidin-1-yl)propan-2-ol?
The InChIKey is ZNXSXINCQFHEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2/c1-3-4-8-15-10-12(14)9-13-7-5-6-11(13)2/h11-12,14H,3-10H2,1-2H3.
What are the key properties of 1-butoxy-3-(2-methylpyrrolidin-1-yl)propan-2-ol?
1-butoxy-3-(2-methylpyrrolidin-1-yl)propan-2-ol has a molecular weight of 215.34 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3-(2-methylpyrrolidin-1-yl)propan-2-ol is sourced from PubChem (CID 3125914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).