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

C21H27NO5 — CID 22957856

IUPAC1-(1,3-benzodioxol-4-yloxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol
SMILESCOc1ccc(CC(C)(C)NCC(O)COc2cccc3c2OCO3)cc1
InChIInChI=1S/C21H27NO5/c1-21(2,11-15-7-9-17(24-3)10-8-15)22-12-16(23)13-25-18-5-4-6-19-20(18)27-14-26-19/h4-10,16,22-23H,11-14H2,1-3H3
InChIKeyIWXABUVBZHXEOL-UHFFFAOYSA-N
MW373.45 g/mol
LogP2.77
Rot. Bonds9

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

1-(1,3-benzodioxol-4-yloxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol (PubChem CID 22957856) has the molecular formula C21H27NO5 and a molecular weight of 373.45 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-4-yloxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol.

Molecular Properties

Compound Name1-(1,3-benzodioxol-4-yloxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol
PubChem CID22957856
Molecular FormulaC21H27NO5
Molecular Weight373.45 g/mol
Exact Mass373.19
IUPAC Name1-(1,3-benzodioxol-4-yloxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol
SMILESCOc1ccc(CC(C)(C)NCC(O)COc2cccc3c2OCO3)cc1
InChIInChI=1S/C21H27NO5/c1-21(2,11-15-7-9-17(24-3)10-8-15)22-12-16(23)13-25-18-5-4-6-19-20(18)27-14-26-19/h4-10,16,22-23H,11-14H2,1-3H3
InChIKeyIWXABUVBZHXEOL-UHFFFAOYSA-N
XLogP2.77
TPSA69.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-(1,3-benzodioxol-4-yloxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-yloxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride
CID 18667766
(2R)-1-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]-3-naphthalen-1-yloxypropan-2-ol
CID 59040452
1-(2-chlorophenoxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride
CID 22640862
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-propan-2-yloxypropan-2-ol
CID 22640903
1-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]-3-(4-propylphenoxy)propan-2-ol;hydrochloride
CID 22640809
1-[(2-methyl-1-phenylpropan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-ol
CID 22640874
(2S)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propane-1,2-diol
CID 70597929
(2S)-1-(4-hexoxyphenoxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol
CID 10296289
(2S)-1-(2,3-dihydro-1,4-benzodioxin-5-yloxy)-3-(propan-2-ylamino)propan-2-ol
CID 7372981
1-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]-4-phenylbutan-2-ol
CID 22640950
4-[2-[[2-hydroxy-3-(2-propylphenoxy)propyl]amino]-2-methylpropyl]phenol
CID 21312383

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-4-yloxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol?
The IUPAC name of 1-(1,3-benzodioxol-4-yloxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol (CID 22957856) is 1-(1,3-benzodioxol-4-yloxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol.
What is the SMILES notation for 1-(1,3-benzodioxol-4-yloxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol?
The canonical SMILES for 1-(1,3-benzodioxol-4-yloxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol is COc1ccc(CC(C)(C)NCC(O)COc2cccc3c2OCO3)cc1.
What is the InChIKey of 1-(1,3-benzodioxol-4-yloxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol?
The InChIKey is IWXABUVBZHXEOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO5/c1-21(2,11-15-7-9-17(24-3)10-8-15)22-12-16(23)13-25-18-5-4-6-19-20(18)27-14-26-19/h4-10,16,22-23H,11-14H2,1-3H3.
What are the key properties of 1-(1,3-benzodioxol-4-yloxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol?
1-(1,3-benzodioxol-4-yloxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol has a molecular weight of 373.45 g/mol, XLogP of 2.77, 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-4-yloxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol is sourced from PubChem (CID 22957856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).