1-(aminomethylamino)-3-[4-[2-[4-[3-(aminomethylamino)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol

C23H36N4O4 — CID 58779484

About 1-(aminomethylamino)-3-[4-[2-[4-[3-(aminomethylamino)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol

1-(aminomethylamino)-3-[4-[2-[4-[3-(aminomethylamino)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol (PubChem CID 58779484) has the molecular formula C23H36N4O4 and a molecular weight of 432.57 g/mol. Its IUPAC name is 1-(aminomethylamino)-3-[4-[2-[4-[3-(aminomethylamino)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol.

Molecular Properties

• Compound Name: 1-(aminomethylamino)-3-[4-[2-[4-[3-(aminomethylamino)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol
• PubChem CID: 58779484
• Molecular Formula: C23H36N4O4
• Molecular Weight: 432.57 g/mol
• Exact Mass: 432.27
• IUPAC Name: 1-(aminomethylamino)-3-[4-[2-[4-[3-(aminomethylamino)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol
• SMILES: CC(C)(c1ccc(OCC(O)CNCN)cc1)c1ccc(OCC(O)CNCN)cc1
• InChI: InChI=1S/C23H36N4O4/c1-23(2,17-3-7-21(8-4-17)30-13-19(28)11-26-15-24)18-5-9-22(10-6-18)31-14-20(29)12-27-16-25/h3-10,19-20,26-29H,11-16,24-25H2,1-2H3
• InChIKey: DDMWMKUPARSPOP-UHFFFAOYSA-N
• XLogP: 0.50
• TPSA: 135.02 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.57
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(aminomethylamino)-3-[4-[2-[4-[3-(aminomethylamino)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol?

The IUPAC name of 1-(aminomethylamino)-3-[4-[2-[4-[3-(aminomethylamino)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol (CID 58779484) is 1-(aminomethylamino)-3-[4-[2-[4-[3-(aminomethylamino)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol.

What is the SMILES notation for 1-(aminomethylamino)-3-[4-[2-[4-[3-(aminomethylamino)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol?

The canonical SMILES for 1-(aminomethylamino)-3-[4-[2-[4-[3-(aminomethylamino)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol is CC(C)(c1ccc(OCC(O)CNCN)cc1)c1ccc(OCC(O)CNCN)cc1.

What is the InChIKey of 1-(aminomethylamino)-3-[4-[2-[4-[3-(aminomethylamino)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol?

The InChIKey is DDMWMKUPARSPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O4/c1-23(2,17-3-7-21(8-4-17)30-13-19(28)11-26-15-24)18-5-9-22(10-6-18)31-14-20(29)12-27-16-25/h3-10,19-20,26-29H,11-16,24-25H2,1-2H3.

What are the key properties of 1-(aminomethylamino)-3-[4-[2-[4-[3-(aminomethylamino)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol?

1-(aminomethylamino)-3-[4-[2-[4-[3-(aminomethylamino)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol has a molecular weight of 432.57 g/mol, XLogP of 0.50, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(aminomethylamino)-3-[4-[2-[4-[3-(aminomethylamino)-2-hydroxypropoxy]phenyl]propan-2-yl]phenoxy]propan-2-ol is sourced from PubChem (CID 58779484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).