1,1,1,2,3,3,3-heptadeuterio-N-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-N-[(3R)-1,1,2,2,3-pentadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-3-[2,4,5-trideuterio-6-deuteriooxy-3-(trideuteriomethyl)phenyl]propyl]propan-2-amine

C22H31NO — CID 25213780

About 1,1,1,2,3,3,3-heptadeuterio-N-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-N-[(3R)-1,1,2,2,3-pentadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-3-[2,4,5-trideuterio-6-deuteriooxy-3-(trideuteriomethyl)phenyl]propyl]propan-2-amine

1,1,1,2,3,3,3-heptadeuterio-N-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-N-[(3R)-1,1,2,2,3-pentadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-3-[2,4,5-trideuterio-6-deuteriooxy-3-(trideuteriomethyl)phenyl]propyl]propan-2-amine (PubChem CID 25213780) has the molecular formula C22H31NO and a molecular weight of 356.69 g/mol. Its IUPAC name is 1,1,1,2,3,3,3-heptadeuterio-N-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-N-[(3R)-1,1,2,2,3-pentadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-3-[2,4,5-trideuterio-6-deuteriooxy-3-(trideuteriomethyl)phenyl]propyl]propan-2-amine.

Molecular Properties

• Compound Name: 1,1,1,2,3,3,3-heptadeuterio-N-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-N-[(3R)-1,1,2,2,3-pentadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-3-[2,4,5-trideuterio-6-deuteriooxy-3-(trideuteriomethyl)phenyl]propyl]propan-2-amine
• PubChem CID: 25213780
• Molecular Formula: C22H31NO
• Molecular Weight: 356.69 g/mol
• Exact Mass: 356.44
• IUPAC Name: 1,1,1,2,3,3,3-heptadeuterio-N-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-N-[(3R)-1,1,2,2,3-pentadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-3-[2,4,5-trideuterio-6-deuteriooxy-3-(trideuteriomethyl)phenyl]propyl]propan-2-amine
• SMILES: [2H]Oc1c([2H])c([2H])c(C([2H])([2H])[2H])c([2H])c1[C@@]([2H])(c1c([2H])c([2H])c([2H])c([2H])c1[2H])C([2H])([2H])C([2H])([2H])N(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H]
• InChI: InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1/i1D3,2D3,3D3,4D3,5D3,6D,7D,8D,9D,10D,11D,12D,13D2,14D2,15D,16D,17D,20D/hD
• InChIKey: OOGJQPCLVADCPB-SEEFHGQXSA-N
• XLogP: 5.34
• TPSA: 23.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	356.69
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,3,3,3-heptadeuterio-N-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-N-[(3R)-1,1,2,2,3-pentadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-3-[2,4,5-trideuterio-6-deuteriooxy-3-(trideuteriomethyl)phenyl]propyl]propan-2-amine?

The IUPAC name of 1,1,1,2,3,3,3-heptadeuterio-N-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-N-[(3R)-1,1,2,2,3-pentadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-3-[2,4,5-trideuterio-6-deuteriooxy-3-(trideuteriomethyl)phenyl]propyl]propan-2-amine (CID 25213780) is 1,1,1,2,3,3,3-heptadeuterio-N-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-N-[(3R)-1,1,2,2,3-pentadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-3-[2,4,5-trideuterio-6-deuteriooxy-3-(trideuteriomethyl)phenyl]propyl]propan-2-amine.

What is the SMILES notation for 1,1,1,2,3,3,3-heptadeuterio-N-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-N-[(3R)-1,1,2,2,3-pentadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-3-[2,4,5-trideuterio-6-deuteriooxy-3-(trideuteriomethyl)phenyl]propyl]propan-2-amine?

The canonical SMILES for 1,1,1,2,3,3,3-heptadeuterio-N-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-N-[(3R)-1,1,2,2,3-pentadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-3-[2,4,5-trideuterio-6-deuteriooxy-3-(trideuteriomethyl)phenyl]propyl]propan-2-amine is [2H]Oc1c([2H])c([2H])c(C([2H])([2H])[2H])c([2H])c1[C@@]([2H])(c1c([2H])c([2H])c([2H])c([2H])c1[2H])C([2H])([2H])C([2H])([2H])N(C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H].

What is the InChIKey of 1,1,1,2,3,3,3-heptadeuterio-N-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-N-[(3R)-1,1,2,2,3-pentadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-3-[2,4,5-trideuterio-6-deuteriooxy-3-(trideuteriomethyl)phenyl]propyl]propan-2-amine?

The InChIKey is OOGJQPCLVADCPB-SEEFHGQXSA-N. The full InChI is InChI=1S/C22H31NO/c1-16(2)23(17(3)4)14-13-20(19-9-7-6-8-10-19)21-15-18(5)11-12-22(21)24/h6-12,15-17,20,24H,13-14H2,1-5H3/t20-/m1/s1/i1D3,2D3,3D3,4D3,5D3,6D,7D,8D,9D,10D,11D,12D,13D2,14D2,15D,16D,17D,20D/hD.

What are the key properties of 1,1,1,2,3,3,3-heptadeuterio-N-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-N-[(3R)-1,1,2,2,3-pentadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-3-[2,4,5-trideuterio-6-deuteriooxy-3-(trideuteriomethyl)phenyl]propyl]propan-2-amine?

1,1,1,2,3,3,3-heptadeuterio-N-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-N-[(3R)-1,1,2,2,3-pentadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-3-[2,4,5-trideuterio-6-deuteriooxy-3-(trideuteriomethyl)phenyl]propyl]propan-2-amine has a molecular weight of 356.69 g/mol, XLogP of 5.34, 13 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1,2,3,3,3-heptadeuterio-N-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-N-[(3R)-1,1,2,2,3-pentadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-3-[2,4,5-trideuterio-6-deuteriooxy-3-(trideuteriomethyl)phenyl]propyl]propan-2-amine is sourced from PubChem (CID 25213780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).