6-[(3-propylpyrrolidin-1-yl)methyl]-1,3-benzodioxol-5-ol

C15H21NO3 — CID 112695840

IUPAC6-[(3-propylpyrrolidin-1-yl)methyl]-1,3-benzodioxol-5-ol
SMILESCCCC1CCN(Cc2cc3c(cc2O)OCO3)C1
InChIInChI=1S/C15H21NO3/c1-2-3-11-4-5-16(8-11)9-12-6-14-15(7-13(12)17)19-10-18-14/h6-7,11,17H,2-5,8-10H2,1H3
InChIKeyRNCXXXLYIDHYIT-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.74
Rot. Bonds4

About 6-[(3-propylpyrrolidin-1-yl)methyl]-1,3-benzodioxol-5-ol

6-[(3-propylpyrrolidin-1-yl)methyl]-1,3-benzodioxol-5-ol (PubChem CID 112695840) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 6-[(3-propylpyrrolidin-1-yl)methyl]-1,3-benzodioxol-5-ol.

Molecular Properties

Compound Name6-[(3-propylpyrrolidin-1-yl)methyl]-1,3-benzodioxol-5-ol
PubChem CID112695840
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name6-[(3-propylpyrrolidin-1-yl)methyl]-1,3-benzodioxol-5-ol
SMILESCCCC1CCN(Cc2cc3c(cc2O)OCO3)C1
InChIInChI=1S/C15H21NO3/c1-2-3-11-4-5-16(8-11)9-12-6-14-15(7-13(12)17)19-10-18-14/h6-7,11,17H,2-5,8-10H2,1H3
InChIKeyRNCXXXLYIDHYIT-UHFFFAOYSA-N
XLogP2.74
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[(3-propylpyrrolidin-1-yl)methyl]phenol
CID 115970486
5-methoxy-2-[(3-propylpyrrolidin-1-yl)methyl]phenol
CID 112548941
6-[(4-tert-butylpiperazin-1-yl)methyl]-1,3-benzodioxol-5-ol
CID 115282428
3-bromo-4-[(3-propylpyrrolidin-1-yl)methyl]benzoic acid
CID 102768108
N-cyclopropyl-1-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]piperidine-4-carboxamide
CID 51093978
[4-[(3-propylpyrrolidin-1-yl)methyl]phenyl]methanol
CID 113356734
1-benzyl-3-propylpyrrolidine
CID 12648211
2-[(3-ethylpyrrolidin-1-yl)methyl]phenol
CID 115884823
1-(5-fluoro-2-hydroxyphenyl)-2-(3-propylpyrrolidin-1-yl)ethanone
CID 113418142
6-[[4-(2-ethoxyphenyl)piperazin-1-yl]methyl]-1,3-benzodioxol-5-ol
CID 4816117
6-[(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methyl]-1,3-benzodioxol-5-ol
CID 78997307
2-[(3-ethylpyrrolidin-1-yl)methyl]-4-methoxyphenol
CID 113351697

Frequently Asked Questions

What is the IUPAC name of 6-[(3-propylpyrrolidin-1-yl)methyl]-1,3-benzodioxol-5-ol?
The IUPAC name of 6-[(3-propylpyrrolidin-1-yl)methyl]-1,3-benzodioxol-5-ol (CID 112695840) is 6-[(3-propylpyrrolidin-1-yl)methyl]-1,3-benzodioxol-5-ol.
What is the SMILES notation for 6-[(3-propylpyrrolidin-1-yl)methyl]-1,3-benzodioxol-5-ol?
The canonical SMILES for 6-[(3-propylpyrrolidin-1-yl)methyl]-1,3-benzodioxol-5-ol is CCCC1CCN(Cc2cc3c(cc2O)OCO3)C1.
What is the InChIKey of 6-[(3-propylpyrrolidin-1-yl)methyl]-1,3-benzodioxol-5-ol?
The InChIKey is RNCXXXLYIDHYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-2-3-11-4-5-16(8-11)9-12-6-14-15(7-13(12)17)19-10-18-14/h6-7,11,17H,2-5,8-10H2,1H3.
What are the key properties of 6-[(3-propylpyrrolidin-1-yl)methyl]-1,3-benzodioxol-5-ol?
6-[(3-propylpyrrolidin-1-yl)methyl]-1,3-benzodioxol-5-ol has a molecular weight of 263.34 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-propylpyrrolidin-1-yl)methyl]-1,3-benzodioxol-5-ol is sourced from PubChem (CID 112695840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).