1-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-pyrrolidin-1-ylpropan-2-ol

C17H26N2O3 — CID 47022512

IUPAC1-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-pyrrolidin-1-ylpropan-2-ol
SMILESCCN(Cc1ccc2c(c1)OCO2)CC(O)CN1CCCC1
InChIInChI=1S/C17H26N2O3/c1-2-18(11-15(20)12-19-7-3-4-8-19)10-14-5-6-16-17(9-14)22-13-21-16/h5-6,9,15,20H,2-4,7-8,10-13H2,1H3
InChIKeyFZBYGNVLHRLMTP-UHFFFAOYSA-N
MW306.41 g/mol
LogP1.69
Rot. Bonds7

About 1-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-pyrrolidin-1-ylpropan-2-ol

1-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-pyrrolidin-1-ylpropan-2-ol (PubChem CID 47022512) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is 1-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-pyrrolidin-1-ylpropan-2-ol.

Molecular Properties

Compound Name1-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-pyrrolidin-1-ylpropan-2-ol
PubChem CID47022512
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Name1-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-pyrrolidin-1-ylpropan-2-ol
SMILESCCN(Cc1ccc2c(c1)OCO2)CC(O)CN1CCCC1
InChIInChI=1S/C17H26N2O3/c1-2-18(11-15(20)12-19-7-3-4-8-19)10-14-5-6-16-17(9-14)22-13-21-16/h5-6,9,15,20H,2-4,7-8,10-13H2,1H3
InChIKeyFZBYGNVLHRLMTP-UHFFFAOYSA-N
XLogP1.69
TPSA45.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-3-morpholin-4-ylpropan-2-ol
CID 42883936
1-(1,3-benzodioxol-5-yl)-3-piperazin-1-ylpropan-2-ol
CID 82303720
1-(1,3-benzodioxol-5-yloxy)-3-pyrrolidin-1-ylpropan-2-ol chloride
CID 53350591
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-1-(2-ethylpiperidin-1-yl)ethanone
CID 86911654
N-[(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-pyrrolidin-1-ylpropan-2-yl]propanamide
CID 70279089
1-[1,3-benzodioxol-5-ylmethyl-[(4-ethoxyphenyl)methyl]amino]propan-2-ol
CID 43818285
(2R)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 7951830
(2S)-1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 93161879
1-[2-(1,3-benzodioxol-5-yl)ethyl]piperidine
CID 12816916
1-[1,3-benzodioxol-5-ylmethyl-[(5-methylfuran-2-yl)methyl]amino]hex-5-en-2-ol
CID 24713530
1-(1,3-benzodioxol-5-ylmethoxy)-3-[ethyl(2-methylprop-2-enyl)amino]propan-2-ol
CID 78782654

Frequently Asked Questions

What is the IUPAC name of 1-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-pyrrolidin-1-ylpropan-2-ol?
The IUPAC name of 1-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-pyrrolidin-1-ylpropan-2-ol (CID 47022512) is 1-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-pyrrolidin-1-ylpropan-2-ol.
What is the SMILES notation for 1-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-pyrrolidin-1-ylpropan-2-ol?
The canonical SMILES for 1-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-pyrrolidin-1-ylpropan-2-ol is CCN(Cc1ccc2c(c1)OCO2)CC(O)CN1CCCC1.
What is the InChIKey of 1-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-pyrrolidin-1-ylpropan-2-ol?
The InChIKey is FZBYGNVLHRLMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-2-18(11-15(20)12-19-7-3-4-8-19)10-14-5-6-16-17(9-14)22-13-21-16/h5-6,9,15,20H,2-4,7-8,10-13H2,1H3.
What are the key properties of 1-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-pyrrolidin-1-ylpropan-2-ol?
1-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-pyrrolidin-1-ylpropan-2-ol has a molecular weight of 306.41 g/mol, XLogP of 1.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-3-pyrrolidin-1-ylpropan-2-ol is sourced from PubChem (CID 47022512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).