(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-(3,4-dichlorophenoxy)propan-2-ol

C17H17Cl2NO4 — CID 7176743

IUPAC(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-(3,4-dichlorophenoxy)propan-2-ol
SMILESO[C@H](CNCc1ccc2c(c1)OCO2)COc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H17Cl2NO4/c18-14-3-2-13(6-15(14)19)22-9-12(21)8-20-7-11-1-4-16-17(5-11)24-10-23-16/h1-6,12,20-21H,7-10H2/t12-/m1/s1
InChIKeyLHLWGNFFZORFEA-GFCCVEGCSA-N
MW370.23 g/mol
LogP3.25
Rot. Bonds7

About (2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-(3,4-dichlorophenoxy)propan-2-ol

(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-(3,4-dichlorophenoxy)propan-2-ol (PubChem CID 7176743) has the molecular formula C17H17Cl2NO4 and a molecular weight of 370.23 g/mol. Its IUPAC name is (2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-(3,4-dichlorophenoxy)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-(3,4-dichlorophenoxy)propan-2-ol
PubChem CID7176743
Molecular FormulaC17H17Cl2NO4
Molecular Weight370.23 g/mol
Exact Mass369.05
IUPAC Name(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-(3,4-dichlorophenoxy)propan-2-ol
SMILESO[C@H](CNCc1ccc2c(c1)OCO2)COc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H17Cl2NO4/c18-14-3-2-13(6-15(14)19)22-9-12(21)8-20-7-11-1-4-16-17(5-11)24-10-23-16/h1-6,12,20-21H,7-10H2/t12-/m1/s1
InChIKeyLHLWGNFFZORFEA-GFCCVEGCSA-N
XLogP3.25
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.23
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzodioxol-5-ylmethylamino)-3-[4-(trifluoromethylsulfanyl)phenoxy]propan-2-ol
CID 2809887
(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-[4-(thiadiazol-4-yl)phenoxy]propan-2-ol
CID 7189418
1-(1,3-benzodioxol-5-ylmethylamino)-3-butoxypropan-2-ol
CID 107262785
N-[(2R)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-(4-chlorophenyl)acetamide
CID 52505208
(2R)-1-(1,3-benzodioxol-5-yloxy)-3-[(3-methylimidazol-4-yl)methylamino]propan-2-ol
CID 129415332
N-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]-2-chlorobenzamide
CID 94799470
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3,4-dichlorophenyl)methyl]thiourea
CID 3851472
(2R)-1-(1,3-benzodioxol-5-yloxy)-3-(2-pyrazol-1-ylethylamino)propan-2-ol
CID 95352501
(2R)-1-(1,3-benzodioxol-5-yloxy)butan-2-ol
CID 164702589
1-(1,3-benzodioxol-5-yloxy)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)propan-2-ol
CID 3068438
1-(3,4-dichlorophenoxy)-3-(2,2,3,3-tetrafluoropropylamino)propan-2-ol
CID 106291336
1-(3-aminopropylamino)-3-(3,4-dichlorophenoxy)propan-2-ol
CID 62275385

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-(3,4-dichlorophenoxy)propan-2-ol?
The IUPAC name of (2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-(3,4-dichlorophenoxy)propan-2-ol (CID 7176743) is (2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-(3,4-dichlorophenoxy)propan-2-ol.
What is the SMILES notation for (2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-(3,4-dichlorophenoxy)propan-2-ol?
The canonical SMILES for (2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-(3,4-dichlorophenoxy)propan-2-ol is O[C@H](CNCc1ccc2c(c1)OCO2)COc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-(3,4-dichlorophenoxy)propan-2-ol?
The InChIKey is LHLWGNFFZORFEA-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H17Cl2NO4/c18-14-3-2-13(6-15(14)19)22-9-12(21)8-20-7-11-1-4-16-17(5-11)24-10-23-16/h1-6,12,20-21H,7-10H2/t12-/m1/s1.
What are the key properties of (2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-(3,4-dichlorophenoxy)propan-2-ol?
(2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-(3,4-dichlorophenoxy)propan-2-ol has a molecular weight of 370.23 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(1,3-benzodioxol-5-ylmethylamino)-3-(3,4-dichlorophenoxy)propan-2-ol is sourced from PubChem (CID 7176743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).