3-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride

C22H27ClN2O3 — CID 119768705

About 3-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride

3-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride (PubChem CID 119768705) has the molecular formula C22H27ClN2O3 and a molecular weight of 402.92 g/mol. Its IUPAC name is 3-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride.

Molecular Properties

• Compound Name: 3-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride
• PubChem CID: 119768705
• Molecular Formula: C22H27ClN2O3
• Molecular Weight: 402.92 g/mol
• Exact Mass: 402.17
• IUPAC Name: 3-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride
• SMILES: CC(C(=O)N1CCCC1c1cccc2c1OCCO2)C(N)c1ccccc1.Cl
• InChI: InChI=1S/C22H26N2O3.ClH/c1-15(20(23)16-7-3-2-4-8-16)22(25)24-12-6-10-18(24)17-9-5-11-19-21(17)27-14-13-26-19;/h2-5,7-9,11,15,18,20H,6,10,12-14,23H2,1H3;1H
• InChIKey: LTCMIQVDYMTONX-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 64.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.92
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride?

The IUPAC name of 3-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride (CID 119768705) is 3-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride.

What is the SMILES notation for 3-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride?

The canonical SMILES for 3-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride is CC(C(=O)N1CCCC1c1cccc2c1OCCO2)C(N)c1ccccc1.Cl.

What is the InChIKey of 3-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride?

The InChIKey is LTCMIQVDYMTONX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3.ClH/c1-15(20(23)16-7-3-2-4-8-16)22(25)24-12-6-10-18(24)17-9-5-11-19-21(17)27-14-13-26-19;/h2-5,7-9,11,15,18,20H,6,10,12-14,23H2,1H3;1H.

What are the key properties of 3-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride?

3-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride has a molecular weight of 402.92 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-1-[2-(2,3-dihydro-1,4-benzodioxin-5-yl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-one;hydrochloride is sourced from PubChem (CID 119768705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).