1-[3-[2-amino-3-[6-[2-methyl-1-(oxiran-2-yl)propan-2-yl]oxyhexoxy]propoxy]phenoxy]-4-methyl-4-[6-(oxetan-3-yloxy)hexoxy]hexan-2-amine

C37H66N2O8 — CID 163736737

IUPAC1-[3-[2-amino-3-[6-[2-methyl-1-(oxiran-2-yl)propan-2-yl]oxyhexoxy]propoxy]phenoxy]-4-methyl-4-[6-(oxetan-3-yloxy)hexoxy]hexan-2-amine
SMILESCCC(C)(CC(N)COc1cccc(OCC(N)COCCCCCCOC(C)(C)CC2CO2)c1)OCCCCCCOC1COC1
InChIInChI=1S/C37H66N2O8/c1-5-37(4,47-20-13-9-7-11-18-42-35-27-41-28-35)22-30(38)25-43-32-15-14-16-33(21-32)44-26-31(39)24-40-17-10-6-8-12-19-46-36(2,3)23-34-29-45-34/h14-16,21,30-31,34-35H,5-13,17-20,22-29,38-39H2,1-4H3
InChIKeyLEGMUFBXLZZYRZ-UHFFFAOYSA-N
MW666.94 g/mol
LogP5.81
Rot. Bonds30

About 1-[3-[2-amino-3-[6-[2-methyl-1-(oxiran-2-yl)propan-2-yl]oxyhexoxy]propoxy]phenoxy]-4-methyl-4-[6-(oxetan-3-yloxy)hexoxy]hexan-2-amine

1-[3-[2-amino-3-[6-[2-methyl-1-(oxiran-2-yl)propan-2-yl]oxyhexoxy]propoxy]phenoxy]-4-methyl-4-[6-(oxetan-3-yloxy)hexoxy]hexan-2-amine (PubChem CID 163736737) has the molecular formula C37H66N2O8 and a molecular weight of 666.94 g/mol. Its IUPAC name is 1-[3-[2-amino-3-[6-[2-methyl-1-(oxiran-2-yl)propan-2-yl]oxyhexoxy]propoxy]phenoxy]-4-methyl-4-[6-(oxetan-3-yloxy)hexoxy]hexan-2-amine.

Molecular Properties

Compound Name1-[3-[2-amino-3-[6-[2-methyl-1-(oxiran-2-yl)propan-2-yl]oxyhexoxy]propoxy]phenoxy]-4-methyl-4-[6-(oxetan-3-yloxy)hexoxy]hexan-2-amine
PubChem CID163736737
Molecular FormulaC37H66N2O8
Molecular Weight666.94 g/mol
Exact Mass666.48
IUPAC Name1-[3-[2-amino-3-[6-[2-methyl-1-(oxiran-2-yl)propan-2-yl]oxyhexoxy]propoxy]phenoxy]-4-methyl-4-[6-(oxetan-3-yloxy)hexoxy]hexan-2-amine
SMILESCCC(C)(CC(N)COc1cccc(OCC(N)COCCCCCCOC(C)(C)CC2CO2)c1)OCCCCCCOC1COC1
InChIInChI=1S/C37H66N2O8/c1-5-37(4,47-20-13-9-7-11-18-42-35-27-41-28-35)22-30(38)25-43-32-15-14-16-33(21-32)44-26-31(39)24-40-17-10-6-8-12-19-46-36(2,3)23-34-29-45-34/h14-16,21,30-31,34-35H,5-13,17-20,22-29,38-39H2,1-4H3
InChIKeyLEGMUFBXLZZYRZ-UHFFFAOYSA-N
XLogP5.81
TPSA129.18 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds30
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.94
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-amino-3-[6-[2-methyl-1-(oxiran-2-yl)propan-2-yl]oxyhexoxy]propoxy]phenoxy]-4-methyl-4-[6-(oxetan-3-yloxy)hexoxy]hexan-2-amine?
The IUPAC name of 1-[3-[2-amino-3-[6-[2-methyl-1-(oxiran-2-yl)propan-2-yl]oxyhexoxy]propoxy]phenoxy]-4-methyl-4-[6-(oxetan-3-yloxy)hexoxy]hexan-2-amine (CID 163736737) is 1-[3-[2-amino-3-[6-[2-methyl-1-(oxiran-2-yl)propan-2-yl]oxyhexoxy]propoxy]phenoxy]-4-methyl-4-[6-(oxetan-3-yloxy)hexoxy]hexan-2-amine.
What is the SMILES notation for 1-[3-[2-amino-3-[6-[2-methyl-1-(oxiran-2-yl)propan-2-yl]oxyhexoxy]propoxy]phenoxy]-4-methyl-4-[6-(oxetan-3-yloxy)hexoxy]hexan-2-amine?
The canonical SMILES for 1-[3-[2-amino-3-[6-[2-methyl-1-(oxiran-2-yl)propan-2-yl]oxyhexoxy]propoxy]phenoxy]-4-methyl-4-[6-(oxetan-3-yloxy)hexoxy]hexan-2-amine is CCC(C)(CC(N)COc1cccc(OCC(N)COCCCCCCOC(C)(C)CC2CO2)c1)OCCCCCCOC1COC1.
What is the InChIKey of 1-[3-[2-amino-3-[6-[2-methyl-1-(oxiran-2-yl)propan-2-yl]oxyhexoxy]propoxy]phenoxy]-4-methyl-4-[6-(oxetan-3-yloxy)hexoxy]hexan-2-amine?
The InChIKey is LEGMUFBXLZZYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H66N2O8/c1-5-37(4,47-20-13-9-7-11-18-42-35-27-41-28-35)22-30(38)25-43-32-15-14-16-33(21-32)44-26-31(39)24-40-17-10-6-8-12-19-46-36(2,3)23-34-29-45-34/h14-16,21,30-31,34-35H,5-13,17-20,22-29,38-39H2,1-4H3.
What are the key properties of 1-[3-[2-amino-3-[6-[2-methyl-1-(oxiran-2-yl)propan-2-yl]oxyhexoxy]propoxy]phenoxy]-4-methyl-4-[6-(oxetan-3-yloxy)hexoxy]hexan-2-amine?
1-[3-[2-amino-3-[6-[2-methyl-1-(oxiran-2-yl)propan-2-yl]oxyhexoxy]propoxy]phenoxy]-4-methyl-4-[6-(oxetan-3-yloxy)hexoxy]hexan-2-amine has a molecular weight of 666.94 g/mol, XLogP of 5.81, 30 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-amino-3-[6-[2-methyl-1-(oxiran-2-yl)propan-2-yl]oxyhexoxy]propoxy]phenoxy]-4-methyl-4-[6-(oxetan-3-yloxy)hexoxy]hexan-2-amine is sourced from PubChem (CID 163736737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).