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

C22H23NO4 — CID 2086427

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 CID: 2086427
• Molecular Formula: C22H23NO4
• Molecular Weight: 365.43 g/mol
• Exact Mass: 365.16
• IUPAC Name: (2R)-1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-3-naphthalen-2-yloxypropan-2-ol
• SMILES: O[C@H](CNC[C@H]1COc2ccccc2O1)COc1ccc2ccccc2c1
• InChI: 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
• InChIKey: VCBBCJBGKDGZBM-QUCCMNQESA-N
• XLogP: 3.01
• TPSA: 59.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.43
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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).