1-(1,3-benzodioxol-5-yloxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride

C21H28ClNO5 — CID 18667766

IUPAC1-(1,3-benzodioxol-5-yloxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride
SMILESCOc1ccc(CC(C)(C)NCC(O)COc2ccc3c(c2)OCO3)cc1.Cl
InChIInChI=1S/C21H27NO5.ClH/c1-21(2,11-15-4-6-17(24-3)7-5-15)22-12-16(23)13-25-18-8-9-19-20(10-18)27-14-26-19;/h4-10,16,22-23H,11-14H2,1-3H3;1H
InChIKeyOQWMTYDIVGLLKE-UHFFFAOYSA-N
MW409.91 g/mol
LogP3.20
Rot. Bonds9

About 1-(1,3-benzodioxol-5-yloxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride

1-(1,3-benzodioxol-5-yloxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride (PubChem CID 18667766) has the molecular formula C21H28ClNO5 and a molecular weight of 409.91 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yloxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yloxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride
PubChem CID18667766
Molecular FormulaC21H28ClNO5
Molecular Weight409.91 g/mol
Exact Mass409.17
IUPAC Name1-(1,3-benzodioxol-5-yloxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride
SMILESCOc1ccc(CC(C)(C)NCC(O)COc2ccc3c(c2)OCO3)cc1.Cl
InChIInChI=1S/C21H27NO5.ClH/c1-21(2,11-15-4-6-17(24-3)7-5-15)22-12-16(23)13-25-18-8-9-19-20(10-18)27-14-26-19;/h4-10,16,22-23H,11-14H2,1-3H3;1H
InChIKeyOQWMTYDIVGLLKE-UHFFFAOYSA-N
XLogP3.20
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.91
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-benzodioxol-4-yloxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol
CID 22957856
1-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]-3-(4-methylphenoxy)propan-2-ol;hydrochloride
CID 22640931
1-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]-3-(4-propylphenoxy)propan-2-ol;hydrochloride
CID 22640809
1-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]-3-propan-2-yloxypropan-2-ol
CID 22640903
(2S)-1-(4-hexoxyphenoxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol
CID 10296289
1-(2-chlorophenoxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride
CID 22640862
(2S)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propane-1,2-diol
CID 70597929
(2R)-1-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]-3-naphthalen-1-yloxypropan-2-ol
CID 59040452
1-(1,3-benzodioxol-5-yl)-3-[(2S)-2-hydroxy-3-(4-methoxyphenoxy)propyl]thiourea
CID 6975982
(2R)-1-(1,3-benzodioxol-5-yloxy)butan-2-ol
CID 164702589
(2R)-1-(1,3-benzodioxol-5-yloxy)-4-methylpentan-2-ol
CID 164702579
1-(1,3-benzodioxol-5-yloxy)pentan-2-ol
CID 62041506

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yloxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride?
The IUPAC name of 1-(1,3-benzodioxol-5-yloxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride (CID 18667766) is 1-(1,3-benzodioxol-5-yloxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yloxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride?
The canonical SMILES for 1-(1,3-benzodioxol-5-yloxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride is COc1ccc(CC(C)(C)NCC(O)COc2ccc3c(c2)OCO3)cc1.Cl.
What is the InChIKey of 1-(1,3-benzodioxol-5-yloxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride?
The InChIKey is OQWMTYDIVGLLKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5.ClH/c1-21(2,11-15-4-6-17(24-3)7-5-15)22-12-16(23)13-25-18-8-9-19-20(10-18)27-14-26-19;/h4-10,16,22-23H,11-14H2,1-3H3;1H.
What are the key properties of 1-(1,3-benzodioxol-5-yloxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride?
1-(1,3-benzodioxol-5-yloxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride has a molecular weight of 409.91 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yloxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride is sourced from PubChem (CID 18667766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).