(2S)-1-(2-chlorophenoxy)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propan-2-ol

C18H20ClNO4 — CID 40555378

IUPAC(2S)-1-(2-chlorophenoxy)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propan-2-ol
SMILESO[C@@H](CNC[C@@H]1COc2ccccc2O1)COc1ccccc1Cl
InChIInChI=1S/C18H20ClNO4/c19-15-5-1-2-6-16(15)22-11-13(21)9-20-10-14-12-23-17-7-3-4-8-18(17)24-14/h1-8,13-14,20-21H,9-12H2/t13-,14+/m0/s1
InChIKeyUZEMNULQSDGRJD-UONOGXRCSA-N
MW349.81 g/mol
LogP2.51
Rot. Bonds7

About (2S)-1-(2-chlorophenoxy)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propan-2-ol

(2S)-1-(2-chlorophenoxy)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propan-2-ol (PubChem CID 40555378) has the molecular formula C18H20ClNO4 and a molecular weight of 349.81 g/mol. Its IUPAC name is (2S)-1-(2-chlorophenoxy)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(2-chlorophenoxy)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propan-2-ol
PubChem CID40555378
Molecular FormulaC18H20ClNO4
Molecular Weight349.81 g/mol
Exact Mass349.11
IUPAC Name(2S)-1-(2-chlorophenoxy)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propan-2-ol
SMILESO[C@@H](CNC[C@@H]1COc2ccccc2O1)COc1ccccc1Cl
InChIInChI=1S/C18H20ClNO4/c19-15-5-1-2-6-16(15)22-11-13(21)9-20-10-14-12-23-17-7-3-4-8-18(17)24-14/h1-8,13-14,20-21H,9-12H2/t13-,14+/m0/s1
InChIKeyUZEMNULQSDGRJD-UONOGXRCSA-N
XLogP2.51
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.81
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-1-(2-chlorophenoxy)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propan-2-ol with MolForge

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Related Compounds

(2S)-1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-(2-fluorophenoxy)propan-2-ol
CID 8762150
(2R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-naphthalen-2-yloxypropan-2-ol
CID 2086427
1-(1,3-benzodioxol-5-yloxy)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)propan-2-ol
CID 3068438
(2S)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 2101327
1-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1,2-diamine
CID 83960709
1-(2,3-dihydro-1,4-benzodioxin-3-yl)-N-[(2-ethoxyphenyl)methyl]methanamine
CID 78804473
1-(cyclopentylamino)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethoxy)propan-2-ol
CID 18838021
2-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]ethylurea
CID 83121783
1-(2-chlorophenoxy)-3-[[(E)-pent-3-enyl]amino]propan-2-ol
CID 113465593
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-1-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 32555469
1-[[3-(2-chlorophenoxy)-2-hydroxypropyl]amino]-3-(dimethylamino)-2-methylpropan-2-ol
CID 106147644
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,2,2-trifluoroethanamine
CID 54892953

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-chlorophenoxy)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propan-2-ol?
The IUPAC name of (2S)-1-(2-chlorophenoxy)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propan-2-ol (CID 40555378) is (2S)-1-(2-chlorophenoxy)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propan-2-ol.
What is the SMILES notation for (2S)-1-(2-chlorophenoxy)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propan-2-ol?
The canonical SMILES for (2S)-1-(2-chlorophenoxy)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propan-2-ol is O[C@@H](CNC[C@@H]1COc2ccccc2O1)COc1ccccc1Cl.
What is the InChIKey of (2S)-1-(2-chlorophenoxy)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propan-2-ol?
The InChIKey is UZEMNULQSDGRJD-UONOGXRCSA-N. The full InChI is InChI=1S/C18H20ClNO4/c19-15-5-1-2-6-16(15)22-11-13(21)9-20-10-14-12-23-17-7-3-4-8-18(17)24-14/h1-8,13-14,20-21H,9-12H2/t13-,14+/m0/s1.
What are the key properties of (2S)-1-(2-chlorophenoxy)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propan-2-ol?
(2S)-1-(2-chlorophenoxy)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propan-2-ol has a molecular weight of 349.81 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-chlorophenoxy)-3-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]propan-2-ol is sourced from PubChem (CID 40555378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).