3-[[2-(2-aminopropoxymethyl)-3-(4-amino-2,2,4-trimethylpentoxy)-2-[(4-amino-2,2,4-trimethylpentoxy)methyl]propoxy]methyl]-1,3-dimethylcyclobutan-1-amine

C31H66N4O4 — CID 174167280

About 3-[[2-(2-aminopropoxymethyl)-3-(4-amino-2,2,4-trimethylpentoxy)-2-[(4-amino-2,2,4-trimethylpentoxy)methyl]propoxy]methyl]-1,3-dimethylcyclobutan-1-amine

3-[[2-(2-aminopropoxymethyl)-3-(4-amino-2,2,4-trimethylpentoxy)-2-[(4-amino-2,2,4-trimethylpentoxy)methyl]propoxy]methyl]-1,3-dimethylcyclobutan-1-amine (PubChem CID 174167280) has the molecular formula C31H66N4O4 and a molecular weight of 558.89 g/mol. Its IUPAC name is 3-[[2-(2-aminopropoxymethyl)-3-(4-amino-2,2,4-trimethylpentoxy)-2-[(4-amino-2,2,4-trimethylpentoxy)methyl]propoxy]methyl]-1,3-dimethylcyclobutan-1-amine.

Molecular Properties

• Compound Name: 3-[[2-(2-aminopropoxymethyl)-3-(4-amino-2,2,4-trimethylpentoxy)-2-[(4-amino-2,2,4-trimethylpentoxy)methyl]propoxy]methyl]-1,3-dimethylcyclobutan-1-amine
• PubChem CID: 174167280
• Molecular Formula: C31H66N4O4
• Molecular Weight: 558.89 g/mol
• Exact Mass: 558.51
• IUPAC Name: 3-[[2-(2-aminopropoxymethyl)-3-(4-amino-2,2,4-trimethylpentoxy)-2-[(4-amino-2,2,4-trimethylpentoxy)methyl]propoxy]methyl]-1,3-dimethylcyclobutan-1-amine
• SMILES: CC(N)COCC(COCC(C)(C)CC(C)(C)N)(COCC(C)(C)CC(C)(C)N)COCC1(C)CC(C)(N)C1
• InChI: InChI=1S/C31H66N4O4/c1-24(32)12-36-20-31(21-37-17-25(2,3)13-27(6,7)33,22-38-18-26(4,5)14-28(8,9)34)23-39-19-29(10)15-30(11,35)16-29/h24H,12-23,32-35H2,1-11H3
• InChIKey: GSLDHJDGQNQPIB-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 141.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.89
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-aminopropoxymethyl)-3-(4-amino-2,2,4-trimethylpentoxy)-2-[(4-amino-2,2,4-trimethylpentoxy)methyl]propoxy]methyl]-1,3-dimethylcyclobutan-1-amine?

The IUPAC name of 3-[[2-(2-aminopropoxymethyl)-3-(4-amino-2,2,4-trimethylpentoxy)-2-[(4-amino-2,2,4-trimethylpentoxy)methyl]propoxy]methyl]-1,3-dimethylcyclobutan-1-amine (CID 174167280) is 3-[[2-(2-aminopropoxymethyl)-3-(4-amino-2,2,4-trimethylpentoxy)-2-[(4-amino-2,2,4-trimethylpentoxy)methyl]propoxy]methyl]-1,3-dimethylcyclobutan-1-amine.

What is the SMILES notation for 3-[[2-(2-aminopropoxymethyl)-3-(4-amino-2,2,4-trimethylpentoxy)-2-[(4-amino-2,2,4-trimethylpentoxy)methyl]propoxy]methyl]-1,3-dimethylcyclobutan-1-amine?

The canonical SMILES for 3-[[2-(2-aminopropoxymethyl)-3-(4-amino-2,2,4-trimethylpentoxy)-2-[(4-amino-2,2,4-trimethylpentoxy)methyl]propoxy]methyl]-1,3-dimethylcyclobutan-1-amine is CC(N)COCC(COCC(C)(C)CC(C)(C)N)(COCC(C)(C)CC(C)(C)N)COCC1(C)CC(C)(N)C1.

What is the InChIKey of 3-[[2-(2-aminopropoxymethyl)-3-(4-amino-2,2,4-trimethylpentoxy)-2-[(4-amino-2,2,4-trimethylpentoxy)methyl]propoxy]methyl]-1,3-dimethylcyclobutan-1-amine?

The InChIKey is GSLDHJDGQNQPIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H66N4O4/c1-24(32)12-36-20-31(21-37-17-25(2,3)13-27(6,7)33,22-38-18-26(4,5)14-28(8,9)34)23-39-19-29(10)15-30(11,35)16-29/h24H,12-23,32-35H2,1-11H3.

What are the key properties of 3-[[2-(2-aminopropoxymethyl)-3-(4-amino-2,2,4-trimethylpentoxy)-2-[(4-amino-2,2,4-trimethylpentoxy)methyl]propoxy]methyl]-1,3-dimethylcyclobutan-1-amine?

3-[[2-(2-aminopropoxymethyl)-3-(4-amino-2,2,4-trimethylpentoxy)-2-[(4-amino-2,2,4-trimethylpentoxy)methyl]propoxy]methyl]-1,3-dimethylcyclobutan-1-amine has a molecular weight of 558.89 g/mol, XLogP of 4.21, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(2-aminopropoxymethyl)-3-(4-amino-2,2,4-trimethylpentoxy)-2-[(4-amino-2,2,4-trimethylpentoxy)methyl]propoxy]methyl]-1,3-dimethylcyclobutan-1-amine is sourced from PubChem (CID 174167280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).