3-[(3-amino-2-hydroxypropoxy)methyl]-4-(1,3-benzodioxol-5-yl)butan-1-ol

C15H23NO5 — CID 10494230

IUPAC3-[(3-amino-2-hydroxypropoxy)methyl]-4-(1,3-benzodioxol-5-yl)butan-1-ol
SMILESNCC(O)COCC(CCO)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C15H23NO5/c16-7-13(18)9-19-8-12(3-4-17)5-11-1-2-14-15(6-11)21-10-20-14/h1-2,6,12-13,17-18H,3-5,7-10,16H2
InChIKeyBSBWZTIFDJYWEU-UHFFFAOYSA-N
MW297.35 g/mol
LogP0.29
Rot. Bonds9

About 3-[(3-amino-2-hydroxypropoxy)methyl]-4-(1,3-benzodioxol-5-yl)butan-1-ol

3-[(3-amino-2-hydroxypropoxy)methyl]-4-(1,3-benzodioxol-5-yl)butan-1-ol (PubChem CID 10494230) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is 3-[(3-amino-2-hydroxypropoxy)methyl]-4-(1,3-benzodioxol-5-yl)butan-1-ol.

Molecular Properties

Compound Name3-[(3-amino-2-hydroxypropoxy)methyl]-4-(1,3-benzodioxol-5-yl)butan-1-ol
PubChem CID10494230
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Name3-[(3-amino-2-hydroxypropoxy)methyl]-4-(1,3-benzodioxol-5-yl)butan-1-ol
SMILESNCC(O)COCC(CCO)Cc1ccc2c(c1)OCO2
InChIInChI=1S/C15H23NO5/c16-7-13(18)9-19-8-12(3-4-17)5-11-1-2-14-15(6-11)21-10-20-14/h1-2,6,12-13,17-18H,3-5,7-10,16H2
InChIKeyBSBWZTIFDJYWEU-UHFFFAOYSA-N
XLogP0.29
TPSA94.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 50.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-(1,3-benzodioxol-5-ylmethyl)-4-[3-[3-(diethylamino)propylamino]-2-hydroxypropoxy]butan-1-ol
CID 10692937
(2R)-3-(1,3-benzodioxol-5-yl)propane-1,2-diol
CID 10932365
1-(1,3-benzodioxol-5-yl)-3-propan-2-yloxypropan-2-ol
CID 12997542
(2R)-2-amino-3-(1,3-benzodioxol-5-yl)propan-1-ol
CID 28804627
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-amine
CID 42325917
2-amino-3-(1,3-benzodioxol-5-yl)propan-1-ol;hydrochloride
CID 170893090
1-(1,3-benzodioxol-5-ylmethoxy)-3-[benzyl(2-hydroxyethyl)amino]propan-2-ol
CID 4854607
(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2-hydroxyethyl)piperazine-1,4-diium-1-yl]propan-2-ol
CID 7386872
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 16720165
(2S)-3-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-ol
CID 151168520
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-prop-2-enoxypropan-2-ol
CID 30633819
(2S)-1-(1,3-benzodioxol-5-yl)butan-2-amine
CID 54579998

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-2-hydroxypropoxy)methyl]-4-(1,3-benzodioxol-5-yl)butan-1-ol?
The IUPAC name of 3-[(3-amino-2-hydroxypropoxy)methyl]-4-(1,3-benzodioxol-5-yl)butan-1-ol (CID 10494230) is 3-[(3-amino-2-hydroxypropoxy)methyl]-4-(1,3-benzodioxol-5-yl)butan-1-ol.
What is the SMILES notation for 3-[(3-amino-2-hydroxypropoxy)methyl]-4-(1,3-benzodioxol-5-yl)butan-1-ol?
The canonical SMILES for 3-[(3-amino-2-hydroxypropoxy)methyl]-4-(1,3-benzodioxol-5-yl)butan-1-ol is NCC(O)COCC(CCO)Cc1ccc2c(c1)OCO2.
What is the InChIKey of 3-[(3-amino-2-hydroxypropoxy)methyl]-4-(1,3-benzodioxol-5-yl)butan-1-ol?
The InChIKey is BSBWZTIFDJYWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO5/c16-7-13(18)9-19-8-12(3-4-17)5-11-1-2-14-15(6-11)21-10-20-14/h1-2,6,12-13,17-18H,3-5,7-10,16H2.
What are the key properties of 3-[(3-amino-2-hydroxypropoxy)methyl]-4-(1,3-benzodioxol-5-yl)butan-1-ol?
3-[(3-amino-2-hydroxypropoxy)methyl]-4-(1,3-benzodioxol-5-yl)butan-1-ol has a molecular weight of 297.35 g/mol, XLogP of 0.29, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-2-hydroxypropoxy)methyl]-4-(1,3-benzodioxol-5-yl)butan-1-ol is sourced from PubChem (CID 10494230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).