1-(1,3-benzodioxol-5-yl)-2-[(1-methylpyrrolidin-3-yl)methylamino]ethanol

C15H22N2O3 — CID 60908868

IUPAC1-(1,3-benzodioxol-5-yl)-2-[(1-methylpyrrolidin-3-yl)methylamino]ethanol
SMILESCN1CCC(CNCC(O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C15H22N2O3/c1-17-5-4-11(9-17)7-16-8-13(18)12-2-3-14-15(6-12)20-10-19-14/h2-3,6,11,13,16,18H,4-5,7-10H2,1H3
InChIKeyRMIVFTKNULCRMR-UHFFFAOYSA-N
MW278.35 g/mol
LogP0.99
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-2-[(1-methylpyrrolidin-3-yl)methylamino]ethanol

1-(1,3-benzodioxol-5-yl)-2-[(1-methylpyrrolidin-3-yl)methylamino]ethanol (PubChem CID 60908868) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-[(1-methylpyrrolidin-3-yl)methylamino]ethanol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-[(1-methylpyrrolidin-3-yl)methylamino]ethanol
PubChem CID60908868
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-[(1-methylpyrrolidin-3-yl)methylamino]ethanol
SMILESCN1CCC(CNCC(O)c2ccc3c(c2)OCO3)C1
InChIInChI=1S/C15H22N2O3/c1-17-5-4-11(9-17)7-16-8-13(18)12-2-3-14-15(6-12)20-10-19-14/h2-3,6,11,13,16,18H,4-5,7-10H2,1H3
InChIKeyRMIVFTKNULCRMR-UHFFFAOYSA-N
XLogP0.99
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-(cyclobutylmethylamino)ethanol
CID 60901212
1-(1,3-benzodioxol-5-yl)-2-(oxan-4-ylmethylamino)ethanol
CID 63727696
2-[[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]methyl]cyclohexan-1-ol
CID 64912849
2-[(1-methylpyrrolidin-3-yl)methylamino]-1-(4-methylsulfonylphenyl)ethanol
CID 60908996
1-(1,3-benzodioxol-5-yl)-2-(2,3-dimethylbutylamino)ethanol
CID 64597062
1-(1,3-benzodioxol-5-yl)-2-(2-thiomorpholin-4-ylethylamino)ethanol
CID 106325129
2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]-N-cyclopropylacetamide
CID 60908969
1-(1,3-benzodioxol-5-yl)-2-[(1-methylpyrazol-4-yl)methylamino]ethanol
CID 61349275
1-(1,3-benzodioxol-5-yl)-N'-methyl-N'-[(1-methylpyrrolidin-3-yl)methyl]ethane-1,2-diamine
CID 63275991
1-(1,3-benzodioxol-5-yl)-2-(cyclooctylamino)ethanol
CID 60896946
1-(1,3-benzodioxol-5-yl)-2-(4-methoxybutylamino)ethanol
CID 60970196
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(ethylamino)ethanol
CID 62775279

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[(1-methylpyrrolidin-3-yl)methylamino]ethanol?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[(1-methylpyrrolidin-3-yl)methylamino]ethanol (CID 60908868) is 1-(1,3-benzodioxol-5-yl)-2-[(1-methylpyrrolidin-3-yl)methylamino]ethanol.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-[(1-methylpyrrolidin-3-yl)methylamino]ethanol?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-[(1-methylpyrrolidin-3-yl)methylamino]ethanol is CN1CCC(CNCC(O)c2ccc3c(c2)OCO3)C1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-[(1-methylpyrrolidin-3-yl)methylamino]ethanol?
The InChIKey is RMIVFTKNULCRMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-17-5-4-11(9-17)7-16-8-13(18)12-2-3-14-15(6-12)20-10-19-14/h2-3,6,11,13,16,18H,4-5,7-10H2,1H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-[(1-methylpyrrolidin-3-yl)methylamino]ethanol?
1-(1,3-benzodioxol-5-yl)-2-[(1-methylpyrrolidin-3-yl)methylamino]ethanol has a molecular weight of 278.35 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-[(1-methylpyrrolidin-3-yl)methylamino]ethanol is sourced from PubChem (CID 60908868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).