(2S)-1-[3-[(2S)-2-aminopropoxy]-2-iodophenoxy]propan-2-amine;tert-butyl N-[(2S)-1-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[2-iodo-3-(2-methylpropoxy)phenoxy]propan-2-yl]carbamate;ethane;2-iodobenzene-1,3-diol;bis(N-[(2S)-1-[2-iodo-3-[(2S)-2-[(2,4,6-trimethylbenzoyl)amino]propoxy]phenoxy]propan-2-yl]-2,4,6-trimethylbenzamide);1,3,5-trimethyl-2-propan-2-ylbenzene

C122H171I5N8O19 — CID 161015916

About (2S)-1-[3-[(2S)-2-aminopropoxy]-2-iodophenoxy]propan-2-amine;tert-butyl N-[(2S)-1-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[2-iodo-3-(2-methylpropoxy)phenoxy]propan-2-yl]carbamate;ethane;2-iodobenzene-1,3-diol;bis(N-[(2S)-1-[2-iodo-3-[(2S)-2-[(2,4,6-trimethylbenzoyl)amino]propoxy]phenoxy]propan-2-yl]-2,4,6-trimethylbenzamide);1,3,5-trimethyl-2-propan-2-ylbenzene

(2S)-1-[3-[(2S)-2-aminopropoxy]-2-iodophenoxy]propan-2-amine;tert-butyl N-[(2S)-1-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[2-iodo-3-(2-methylpropoxy)phenoxy]propan-2-yl]carbamate;ethane;2-iodobenzene-1,3-diol;bis(N-[(2S)-1-[2-iodo-3-[(2S)-2-[(2,4,6-trimethylbenzoyl)amino]propoxy]phenoxy]propan-2-yl]-2,4,6-trimethylbenzamide);1,3,5-trimethyl-2-propan-2-ylbenzene (PubChem CID 161015916) has the molecular formula C122H171I5N8O19 and a molecular weight of 2688.27 g/mol. Its IUPAC name is (2S)-1-[3-[(2S)-2-aminopropoxy]-2-iodophenoxy]propan-2-amine;tert-butyl N-[(2S)-1-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[2-iodo-3-(2-methylpropoxy)phenoxy]propan-2-yl]carbamate;ethane;2-iodobenzene-1,3-diol;bis(N-[(2S)-1-[2-iodo-3-[(2S)-2-[(2,4,6-trimethylbenzoyl)amino]propoxy]phenoxy]propan-2-yl]-2,4,6-trimethylbenzamide);1,3,5-trimethyl-2-propan-2-ylbenzene.

Molecular Properties

• Compound Name: (2S)-1-[3-[(2S)-2-aminopropoxy]-2-iodophenoxy]propan-2-amine;tert-butyl N-[(2S)-1-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[2-iodo-3-(2-methylpropoxy)phenoxy]propan-2-yl]carbamate;ethane;2-iodobenzene-1,3-diol;bis(N-[(2S)-1-[2-iodo-3-[(2S)-2-[(2,4,6-trimethylbenzoyl)amino]propoxy]phenoxy]propan-2-yl]-2,4,6-trimethylbenzamide);1,3,5-trimethyl-2-propan-2-ylbenzene
• PubChem CID: 161015916
• Molecular Formula: C122H171I5N8O19
• Molecular Weight: 2688.27 g/mol
• Exact Mass: 2686.79
• IUPAC Name: (2S)-1-[3-[(2S)-2-aminopropoxy]-2-iodophenoxy]propan-2-amine;tert-butyl N-[(2S)-1-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[2-iodo-3-(2-methylpropoxy)phenoxy]propan-2-yl]carbamate;ethane;2-iodobenzene-1,3-diol;bis(N-[(2S)-1-[2-iodo-3-[(2S)-2-[(2,4,6-trimethylbenzoyl)amino]propoxy]phenoxy]propan-2-yl]-2,4,6-trimethylbenzamide);1,3,5-trimethyl-2-propan-2-ylbenzene
• SMILES: CC.CC(C)COc1cccc(OC[C@H](C)NC(=O)OC(C)(C)C)c1I.C[C@@H](CO)NC(=O)OC(C)(C)C.C[C@H](N)COc1cccc(OC[C@H](C)N)c1I.Cc1cc(C)c(C(=O)N[C@@H](C)COc2cccc(OC[C@H](C)NC(=O)c3c(C)cc(C)cc3C)c2I)c(C)c1.Cc1cc(C)c(C(=O)N[C@@H](C)COc2cccc(OC[C@H](C)NC(=O)c3c(C)cc(C)cc3C)c2I)c(C)c1.Cc1cc(C)c(C(C)C)c(C)c1.Oc1cccc(O)c1I
• InChI: InChI=1S/2C32H39IN2O4.C18H28INO4.C12H19IN2O2.C12H18.C8H17NO3.C6H5IO2.C2H6/c2*1-18-12-20(3)28(21(4)13-18)31(36)34-24(7)16-38-26-10-9-11-27(30(26)33)39-17-25(8)35-32(37)29-22(5)14-19(2)15-23(29)6;1-12(2)10-22-14-8-7-9-15(16(14)19)23-11-13(3)20-17(21)24-18(4,5)6;1-8(14)6-16-10-4-3-5-11(12(10)13)17-7-9(2)15;1-8(2)12-10(4)6-9(3)7-11(12)5;1-6(5-10)9-7(11)12-8(2,3)4;7-6-4(8)2-1-3-5(6)9;1-2/h2*9-15,24-25H,16-17H2,1-8H3,(H,34,36)(H,35,37);7-9,12-13H,10-11H2,1-6H3,(H,20,21);3-5,8-9H,6-7,14-15H2,1-2H3;6-8H,1-5H3;6,10H,5H2,1-4H3,(H,9,11);1-3,8-9H;1-2H3/t2*24-,25-;13-;8-,9-;;6-;;/m0000.0../s1
• InChIKey: TXSJQFMVPARNQG-AUGIZZKUSA-N
• XLogP: 26.79
• TPSA: 379.63 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 21
• Rotatable Bonds: 36
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2688.27
LogP ≤ 5	26.79
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[(2S)-2-aminopropoxy]-2-iodophenoxy]propan-2-amine;tert-butyl N-[(2S)-1-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[2-iodo-3-(2-methylpropoxy)phenoxy]propan-2-yl]carbamate;ethane;2-iodobenzene-1,3-diol;bis(N-[(2S)-1-[2-iodo-3-[(2S)-2-[(2,4,6-trimethylbenzoyl)amino]propoxy]phenoxy]propan-2-yl]-2,4,6-trimethylbenzamide);1,3,5-trimethyl-2-propan-2-ylbenzene?

The IUPAC name of (2S)-1-[3-[(2S)-2-aminopropoxy]-2-iodophenoxy]propan-2-amine;tert-butyl N-[(2S)-1-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[2-iodo-3-(2-methylpropoxy)phenoxy]propan-2-yl]carbamate;ethane;2-iodobenzene-1,3-diol;bis(N-[(2S)-1-[2-iodo-3-[(2S)-2-[(2,4,6-trimethylbenzoyl)amino]propoxy]phenoxy]propan-2-yl]-2,4,6-trimethylbenzamide);1,3,5-trimethyl-2-propan-2-ylbenzene (CID 161015916) is (2S)-1-[3-[(2S)-2-aminopropoxy]-2-iodophenoxy]propan-2-amine;tert-butyl N-[(2S)-1-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[2-iodo-3-(2-methylpropoxy)phenoxy]propan-2-yl]carbamate;ethane;2-iodobenzene-1,3-diol;bis(N-[(2S)-1-[2-iodo-3-[(2S)-2-[(2,4,6-trimethylbenzoyl)amino]propoxy]phenoxy]propan-2-yl]-2,4,6-trimethylbenzamide);1,3,5-trimethyl-2-propan-2-ylbenzene.

What is the SMILES notation for (2S)-1-[3-[(2S)-2-aminopropoxy]-2-iodophenoxy]propan-2-amine;tert-butyl N-[(2S)-1-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[2-iodo-3-(2-methylpropoxy)phenoxy]propan-2-yl]carbamate;ethane;2-iodobenzene-1,3-diol;bis(N-[(2S)-1-[2-iodo-3-[(2S)-2-[(2,4,6-trimethylbenzoyl)amino]propoxy]phenoxy]propan-2-yl]-2,4,6-trimethylbenzamide);1,3,5-trimethyl-2-propan-2-ylbenzene?

The canonical SMILES for (2S)-1-[3-[(2S)-2-aminopropoxy]-2-iodophenoxy]propan-2-amine;tert-butyl N-[(2S)-1-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[2-iodo-3-(2-methylpropoxy)phenoxy]propan-2-yl]carbamate;ethane;2-iodobenzene-1,3-diol;bis(N-[(2S)-1-[2-iodo-3-[(2S)-2-[(2,4,6-trimethylbenzoyl)amino]propoxy]phenoxy]propan-2-yl]-2,4,6-trimethylbenzamide);1,3,5-trimethyl-2-propan-2-ylbenzene is CC.CC(C)COc1cccc(OC[C@H](C)NC(=O)OC(C)(C)C)c1I.C[C@@H](CO)NC(=O)OC(C)(C)C.C[C@H](N)COc1cccc(OC[C@H](C)N)c1I.Cc1cc(C)c(C(=O)N[C@@H](C)COc2cccc(OC[C@H](C)NC(=O)c3c(C)cc(C)cc3C)c2I)c(C)c1.Cc1cc(C)c(C(=O)N[C@@H](C)COc2cccc(OC[C@H](C)NC(=O)c3c(C)cc(C)cc3C)c2I)c(C)c1.Cc1cc(C)c(C(C)C)c(C)c1.Oc1cccc(O)c1I.

What is the InChIKey of (2S)-1-[3-[(2S)-2-aminopropoxy]-2-iodophenoxy]propan-2-amine;tert-butyl N-[(2S)-1-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[2-iodo-3-(2-methylpropoxy)phenoxy]propan-2-yl]carbamate;ethane;2-iodobenzene-1,3-diol;bis(N-[(2S)-1-[2-iodo-3-[(2S)-2-[(2,4,6-trimethylbenzoyl)amino]propoxy]phenoxy]propan-2-yl]-2,4,6-trimethylbenzamide);1,3,5-trimethyl-2-propan-2-ylbenzene?

The InChIKey is TXSJQFMVPARNQG-AUGIZZKUSA-N. The full InChI is InChI=1S/2C32H39IN2O4.C18H28INO4.C12H19IN2O2.C12H18.C8H17NO3.C6H5IO2.C2H6/c2*1-18-12-20(3)28(21(4)13-18)31(36)34-24(7)16-38-26-10-9-11-27(30(26)33)39-17-25(8)35-32(37)29-22(5)14-19(2)15-23(29)6;1-12(2)10-22-14-8-7-9-15(16(14)19)23-11-13(3)20-17(21)24-18(4,5)6;1-8(14)6-16-10-4-3-5-11(12(10)13)17-7-9(2)15;1-8(2)12-10(4)6-9(3)7-11(12)5;1-6(5-10)9-7(11)12-8(2,3)4;7-6-4(8)2-1-3-5(6)9;1-2/h2*9-15,24-25H,16-17H2,1-8H3,(H,34,36)(H,35,37);7-9,12-13H,10-11H2,1-6H3,(H,20,21);3-5,8-9H,6-7,14-15H2,1-2H3;6-8H,1-5H3;6,10H,5H2,1-4H3,(H,9,11);1-3,8-9H;1-2H3/t2*24-,25-;13-;8-,9-;;6-;;/m0000.0../s1.

What are the key properties of (2S)-1-[3-[(2S)-2-aminopropoxy]-2-iodophenoxy]propan-2-amine;tert-butyl N-[(2S)-1-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[2-iodo-3-(2-methylpropoxy)phenoxy]propan-2-yl]carbamate;ethane;2-iodobenzene-1,3-diol;bis(N-[(2S)-1-[2-iodo-3-[(2S)-2-[(2,4,6-trimethylbenzoyl)amino]propoxy]phenoxy]propan-2-yl]-2,4,6-trimethylbenzamide);1,3,5-trimethyl-2-propan-2-ylbenzene?

(2S)-1-[3-[(2S)-2-aminopropoxy]-2-iodophenoxy]propan-2-amine;tert-butyl N-[(2S)-1-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[2-iodo-3-(2-methylpropoxy)phenoxy]propan-2-yl]carbamate;ethane;2-iodobenzene-1,3-diol;bis(N-[(2S)-1-[2-iodo-3-[(2S)-2-[(2,4,6-trimethylbenzoyl)amino]propoxy]phenoxy]propan-2-yl]-2,4,6-trimethylbenzamide);1,3,5-trimethyl-2-propan-2-ylbenzene has a molecular weight of 2688.27 g/mol, XLogP of 26.79, 36 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[3-[(2S)-2-aminopropoxy]-2-iodophenoxy]propan-2-amine;tert-butyl N-[(2S)-1-hydroxypropan-2-yl]carbamate;tert-butyl N-[(2S)-1-[2-iodo-3-(2-methylpropoxy)phenoxy]propan-2-yl]carbamate;ethane;2-iodobenzene-1,3-diol;bis(N-[(2S)-1-[2-iodo-3-[(2S)-2-[(2,4,6-trimethylbenzoyl)amino]propoxy]phenoxy]propan-2-yl]-2,4,6-trimethylbenzamide);1,3,5-trimethyl-2-propan-2-ylbenzene is sourced from PubChem (CID 161015916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).