3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxymethyl]pentan-3-ol

C15H23NO4 — CID 114491872

IUPAC3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxymethyl]pentan-3-ol
SMILESCCC(O)(CC)COc1cc2c(cc1CNC)OCO2
InChIInChI=1S/C15H23NO4/c1-4-15(17,5-2)9-18-12-7-14-13(19-10-20-14)6-11(12)8-16-3/h6-7,16-17H,4-5,8-10H2,1-3H3
InChIKeyLRQLHPPUKGRGSV-UHFFFAOYSA-N
MW281.35 g/mol
LogP2.06
Rot. Bonds7

About 3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxymethyl]pentan-3-ol

3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxymethyl]pentan-3-ol (PubChem CID 114491872) has the molecular formula C15H23NO4 and a molecular weight of 281.35 g/mol. Its IUPAC name is 3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxymethyl]pentan-3-ol.

Molecular Properties

Compound Name3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxymethyl]pentan-3-ol
PubChem CID114491872
Molecular FormulaC15H23NO4
Molecular Weight281.35 g/mol
Exact Mass281.16
IUPAC Name3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxymethyl]pentan-3-ol
SMILESCCC(O)(CC)COc1cc2c(cc1CNC)OCO2
InChIInChI=1S/C15H23NO4/c1-4-15(17,5-2)9-18-12-7-14-13(19-10-20-14)6-11(12)8-16-3/h6-7,16-17H,4-5,8-10H2,1-3H3
InChIKeyLRQLHPPUKGRGSV-UHFFFAOYSA-N
XLogP2.06
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[6-(cyclopropylmethoxy)-1,3-benzodioxol-5-yl]-N-methylmethanamine
CID 55011820
1-[6-(3-methoxypropoxy)-1,3-benzodioxol-5-yl]-N-methylmethanamine
CID 55011917
3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propane-1,2-diol
CID 82849900
1-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxymethyl]cyclohexan-1-ol
CID 65208705
1-methoxy-3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]propan-2-ol
CID 63931069
N-methyl-1-[6-(2-propan-2-yloxyethoxy)-1,3-benzodioxol-5-yl]methanamine
CID 55012013
1-[6-[(E)-3-chloroprop-2-enoxy]-1,3-benzodioxol-5-yl]-N-methylmethanamine
CID 55012391
4-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]butanenitrile
CID 55011767
1-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-2-methylpropan-2-ol
CID 55012149
N-methyl-1-[6-(1,3-thiazol-4-ylmethoxy)-1,3-benzodioxol-5-yl]methanamine
CID 55011915
ethyl 2-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxy]butanoate
CID 64668917
N-[[6-(2-methylsulfanylethoxy)-1,3-benzodioxol-5-yl]methyl]ethanamine
CID 113473346

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxymethyl]pentan-3-ol?
The IUPAC name of 3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxymethyl]pentan-3-ol (CID 114491872) is 3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxymethyl]pentan-3-ol.
What is the SMILES notation for 3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxymethyl]pentan-3-ol?
The canonical SMILES for 3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxymethyl]pentan-3-ol is CCC(O)(CC)COc1cc2c(cc1CNC)OCO2.
What is the InChIKey of 3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxymethyl]pentan-3-ol?
The InChIKey is LRQLHPPUKGRGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO4/c1-4-15(17,5-2)9-18-12-7-14-13(19-10-20-14)6-11(12)8-16-3/h6-7,16-17H,4-5,8-10H2,1-3H3.
What are the key properties of 3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxymethyl]pentan-3-ol?
3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxymethyl]pentan-3-ol has a molecular weight of 281.35 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(methylaminomethyl)-1,3-benzodioxol-5-yl]oxymethyl]pentan-3-ol is sourced from PubChem (CID 114491872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).