2-(1,3-benzodioxol-5-yl)-1-methylpyrrolidine;N,N-dibutylformamide

C21H34N2O3 — CID 166652855

IUPAC2-(1,3-benzodioxol-5-yl)-1-methylpyrrolidine;N,N-dibutylformamide
SMILESCCCCN(C=O)CCCC.CN1CCCC1c1ccc2c(c1)OCO2
InChIInChI=1S/C12H15NO2.C9H19NO/c1-13-6-2-3-10(13)9-4-5-11-12(7-9)15-8-14-11;1-3-5-7-10(9-11)8-6-4-2/h4-5,7,10H,2-3,6,8H2,1H3;9H,3-8H2,1-2H3
InChIKeyICXDSOSYEREHLP-UHFFFAOYSA-N
MW362.51 g/mol
LogP4.23
Rot. Bonds8

About 2-(1,3-benzodioxol-5-yl)-1-methylpyrrolidine;N,N-dibutylformamide

2-(1,3-benzodioxol-5-yl)-1-methylpyrrolidine;N,N-dibutylformamide (PubChem CID 166652855) has the molecular formula C21H34N2O3 and a molecular weight of 362.51 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-1-methylpyrrolidine;N,N-dibutylformamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-1-methylpyrrolidine;N,N-dibutylformamide
PubChem CID166652855
Molecular FormulaC21H34N2O3
Molecular Weight362.51 g/mol
Exact Mass362.26
IUPAC Name2-(1,3-benzodioxol-5-yl)-1-methylpyrrolidine;N,N-dibutylformamide
SMILESCCCCN(C=O)CCCC.CN1CCCC1c1ccc2c(c1)OCO2
InChIInChI=1S/C12H15NO2.C9H19NO/c1-13-6-2-3-10(13)9-4-5-11-12(7-9)15-8-14-11;1-3-5-7-10(9-11)8-6-4-2/h4-5,7,10H,2-3,6,8H2,1H3;9H,3-8H2,1-2H3
InChIKeyICXDSOSYEREHLP-UHFFFAOYSA-N
XLogP4.23
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-methylpyrrolidine;N,N-dibutylformamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-1-methylpyrrolidine;N,N-dibutylformamide (CID 166652855) is 2-(1,3-benzodioxol-5-yl)-1-methylpyrrolidine;N,N-dibutylformamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-1-methylpyrrolidine;N,N-dibutylformamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-1-methylpyrrolidine;N,N-dibutylformamide is CCCCN(C=O)CCCC.CN1CCCC1c1ccc2c(c1)OCO2.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-1-methylpyrrolidine;N,N-dibutylformamide?
The InChIKey is ICXDSOSYEREHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2.C9H19NO/c1-13-6-2-3-10(13)9-4-5-11-12(7-9)15-8-14-11;1-3-5-7-10(9-11)8-6-4-2/h4-5,7,10H,2-3,6,8H2,1H3;9H,3-8H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-1-methylpyrrolidine;N,N-dibutylformamide?
2-(1,3-benzodioxol-5-yl)-1-methylpyrrolidine;N,N-dibutylformamide has a molecular weight of 362.51 g/mol, XLogP of 4.23, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-1-methylpyrrolidine;N,N-dibutylformamide is sourced from PubChem (CID 166652855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).