2-(benzylamino)-3-(2-methyl-3-tetradecyloxiran-2-yl)-3-propan-2-yloxypropan-1-ol

C30H53NO3 — CID 123904869

About 2-(benzylamino)-3-(2-methyl-3-tetradecyloxiran-2-yl)-3-propan-2-yloxypropan-1-ol

2-(benzylamino)-3-(2-methyl-3-tetradecyloxiran-2-yl)-3-propan-2-yloxypropan-1-ol (PubChem CID 123904869) has the molecular formula C30H53NO3 and a molecular weight of 475.76 g/mol. Its IUPAC name is 2-(benzylamino)-3-(2-methyl-3-tetradecyloxiran-2-yl)-3-propan-2-yloxypropan-1-ol.

Molecular Properties

• Compound Name: 2-(benzylamino)-3-(2-methyl-3-tetradecyloxiran-2-yl)-3-propan-2-yloxypropan-1-ol
• PubChem CID: 123904869
• Molecular Formula: C30H53NO3
• Molecular Weight: 475.76 g/mol
• Exact Mass: 475.40
• IUPAC Name: 2-(benzylamino)-3-(2-methyl-3-tetradecyloxiran-2-yl)-3-propan-2-yloxypropan-1-ol
• SMILES: CCCCCCCCCCCCCCC1OC1(C)C(OC(C)C)C(CO)NCc1ccccc1
• InChI: InChI=1S/C30H53NO3/c1-5-6-7-8-9-10-11-12-13-14-15-19-22-28-30(4,34-28)29(33-25(2)3)27(24-32)31-23-26-20-17-16-18-21-26/h16-18,20-21,25,27-29,31-32H,5-15,19,22-24H2,1-4H3
• InChIKey: ODCDEOQZTIHTBE-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 54.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 21
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.76
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-3-(2-methyl-3-tetradecyloxiran-2-yl)-3-propan-2-yloxypropan-1-ol?

The IUPAC name of 2-(benzylamino)-3-(2-methyl-3-tetradecyloxiran-2-yl)-3-propan-2-yloxypropan-1-ol (CID 123904869) is 2-(benzylamino)-3-(2-methyl-3-tetradecyloxiran-2-yl)-3-propan-2-yloxypropan-1-ol.

What is the SMILES notation for 2-(benzylamino)-3-(2-methyl-3-tetradecyloxiran-2-yl)-3-propan-2-yloxypropan-1-ol?

The canonical SMILES for 2-(benzylamino)-3-(2-methyl-3-tetradecyloxiran-2-yl)-3-propan-2-yloxypropan-1-ol is CCCCCCCCCCCCCCC1OC1(C)C(OC(C)C)C(CO)NCc1ccccc1.

What is the InChIKey of 2-(benzylamino)-3-(2-methyl-3-tetradecyloxiran-2-yl)-3-propan-2-yloxypropan-1-ol?

The InChIKey is ODCDEOQZTIHTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H53NO3/c1-5-6-7-8-9-10-11-12-13-14-15-19-22-28-30(4,34-28)29(33-25(2)3)27(24-32)31-23-26-20-17-16-18-21-26/h16-18,20-21,25,27-29,31-32H,5-15,19,22-24H2,1-4H3.

What are the key properties of 2-(benzylamino)-3-(2-methyl-3-tetradecyloxiran-2-yl)-3-propan-2-yloxypropan-1-ol?

2-(benzylamino)-3-(2-methyl-3-tetradecyloxiran-2-yl)-3-propan-2-yloxypropan-1-ol has a molecular weight of 475.76 g/mol, XLogP of 7.18, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(benzylamino)-3-(2-methyl-3-tetradecyloxiran-2-yl)-3-propan-2-yloxypropan-1-ol is sourced from PubChem (CID 123904869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).