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

C22H23NO4 — CID 2086427

IUPAC(2R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-naphthalen-2-yloxypropan-2-ol
SMILESO[C@H](CNC[C@H]1COc2ccccc2O1)COc1ccc2ccccc2c1
InChIInChI=1S/C22H23NO4/c24-18(14-25-19-10-9-16-5-1-2-6-17(16)11-19)12-23-13-20-15-26-21-7-3-4-8-22(21)27-20/h1-11,18,20,23-24H,12-15H2/t18-,20+/m1/s1
InChIKeyVCBBCJBGKDGZBM-QUCCMNQESA-N
MW365.43 g/mol
LogP3.01
Rot. Bonds7

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

(2R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-naphthalen-2-yloxypropan-2-ol (PubChem CID 2086427) has the molecular formula C22H23NO4 and a molecular weight of 365.43 g/mol. Its IUPAC name is (2R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-naphthalen-2-yloxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-naphthalen-2-yloxypropan-2-ol
PubChem CID2086427
Molecular FormulaC22H23NO4
Molecular Weight365.43 g/mol
Exact Mass365.16
IUPAC Name(2R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-naphthalen-2-yloxypropan-2-ol
SMILESO[C@H](CNC[C@H]1COc2ccccc2O1)COc1ccc2ccccc2c1
InChIInChI=1S/C22H23NO4/c24-18(14-25-19-10-9-16-5-1-2-6-17(16)11-19)12-23-13-20-15-26-21-7-3-4-8-22(21)27-20/h1-11,18,20,23-24H,12-15H2/t18-,20+/m1/s1
InChIKeyVCBBCJBGKDGZBM-QUCCMNQESA-N
XLogP3.01
TPSA59.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-naphthalen-2-yloxypropan-2-ol?
The IUPAC name of (2R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-naphthalen-2-yloxypropan-2-ol (CID 2086427) is (2R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-naphthalen-2-yloxypropan-2-ol.
What is the SMILES notation for (2R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-naphthalen-2-yloxypropan-2-ol?
The canonical SMILES for (2R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-naphthalen-2-yloxypropan-2-ol is O[C@H](CNC[C@H]1COc2ccccc2O1)COc1ccc2ccccc2c1.
What is the InChIKey of (2R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-naphthalen-2-yloxypropan-2-ol?
The InChIKey is VCBBCJBGKDGZBM-QUCCMNQESA-N. The full InChI is InChI=1S/C22H23NO4/c24-18(14-25-19-10-9-16-5-1-2-6-17(16)11-19)12-23-13-20-15-26-21-7-3-4-8-22(21)27-20/h1-11,18,20,23-24H,12-15H2/t18-,20+/m1/s1.
What are the key properties of (2R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-naphthalen-2-yloxypropan-2-ol?
(2R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-naphthalen-2-yloxypropan-2-ol has a molecular weight of 365.43 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-naphthalen-2-yloxypropan-2-ol is sourced from PubChem (CID 2086427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).