(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[[(1R)-1-pyridin-4-ylethyl]amino]propan-2-ol

C18H22N2O4 — CID 95381551

IUPAC(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[[(1R)-1-pyridin-4-ylethyl]amino]propan-2-ol
SMILESC[C@@H](NC[C@@H](O)COCc1ccc2c(c1)OCO2)c1ccncc1
InChIInChI=1S/C18H22N2O4/c1-13(15-4-6-19-7-5-15)20-9-16(21)11-22-10-14-2-3-17-18(8-14)24-12-23-17/h2-8,13,16,20-21H,9-12H2,1H3/t13-,16-/m1/s1
InChIKeyANWJQJRPQLWTCV-CZUORRHYSA-N
MW330.38 g/mol
LogP2.04
Rot. Bonds8

About (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[[(1R)-1-pyridin-4-ylethyl]amino]propan-2-ol

(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[[(1R)-1-pyridin-4-ylethyl]amino]propan-2-ol (PubChem CID 95381551) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[[(1R)-1-pyridin-4-ylethyl]amino]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[[(1R)-1-pyridin-4-ylethyl]amino]propan-2-ol
PubChem CID95381551
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[[(1R)-1-pyridin-4-ylethyl]amino]propan-2-ol
SMILESC[C@@H](NC[C@@H](O)COCc1ccc2c(c1)OCO2)c1ccncc1
InChIInChI=1S/C18H22N2O4/c1-13(15-4-6-19-7-5-15)20-9-16(21)11-22-10-14-2-3-17-18(8-14)24-12-23-17/h2-8,13,16,20-21H,9-12H2,1H3/t13-,16-/m1/s1
InChIKeyANWJQJRPQLWTCV-CZUORRHYSA-N
XLogP2.04
TPSA72.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[[(1R)-1-pyridin-4-ylethyl]amino]propan-2-ol with MolForge

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Related Compounds

1-(1,3-benzodioxol-5-yl)-2-[[(1R)-1-pyridin-4-ylethyl]amino]ethanol
CID 81395922
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2S,6R)-2,6-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7126221
1-(1,3-benzodioxol-5-ylmethoxy)-3-[cyclohexyl(methyl)amino]propan-2-ol chloride
CID 46863797
4-[1-(1,3-benzodioxol-5-ylmethylamino)ethyl]phenol
CID 43202737
1-(2-butoxyethoxy)-3-[[(1S)-1-pyridin-4-ylethyl]amino]propan-2-ol
CID 81395520
1-(1,3-benzodioxol-5-ylmethoxy)-3-[ethyl(2-methylprop-2-enyl)amino]propan-2-ol
CID 78782654
1-[1-(1,3-benzodioxol-5-yl)ethylamino]propan-2-ol
CID 43499381
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)propan-2-ol
CID 164639583
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(3S,5S)-3,5-dimethylpiperidin-1-ium-1-yl]propan-2-ol
CID 7473221
(2S)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[(2S,6S)-2,6-dimethylmorpholin-4-ium-4-yl]propan-2-ol
CID 7482031
1-(1,3-benzodioxol-5-ylmethoxy)-3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propan-2-ol
CID 78782701
1-cyclohexyloxy-3-[[(1R)-1-pyridin-4-ylethyl]amino]propan-2-ol
CID 81409866

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[[(1R)-1-pyridin-4-ylethyl]amino]propan-2-ol?
The IUPAC name of (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[[(1R)-1-pyridin-4-ylethyl]amino]propan-2-ol (CID 95381551) is (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[[(1R)-1-pyridin-4-ylethyl]amino]propan-2-ol.
What is the SMILES notation for (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[[(1R)-1-pyridin-4-ylethyl]amino]propan-2-ol?
The canonical SMILES for (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[[(1R)-1-pyridin-4-ylethyl]amino]propan-2-ol is C[C@@H](NC[C@@H](O)COCc1ccc2c(c1)OCO2)c1ccncc1.
What is the InChIKey of (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[[(1R)-1-pyridin-4-ylethyl]amino]propan-2-ol?
The InChIKey is ANWJQJRPQLWTCV-CZUORRHYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-13(15-4-6-19-7-5-15)20-9-16(21)11-22-10-14-2-3-17-18(8-14)24-12-23-17/h2-8,13,16,20-21H,9-12H2,1H3/t13-,16-/m1/s1.
What are the key properties of (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[[(1R)-1-pyridin-4-ylethyl]amino]propan-2-ol?
(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[[(1R)-1-pyridin-4-ylethyl]amino]propan-2-ol has a molecular weight of 330.38 g/mol, XLogP of 2.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[[(1R)-1-pyridin-4-ylethyl]amino]propan-2-ol is sourced from PubChem (CID 95381551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).