1-(2-amino-3-propan-2-yloxypropoxy)-2-[3-(3-methoxy-3-methylpentoxy)-3-methylbutoxy]-2-methylpropan-1-ol

C22H47NO6 — CID 123623177

IUPAC1-(2-amino-3-propan-2-yloxypropoxy)-2-[3-(3-methoxy-3-methylpentoxy)-3-methylbutoxy]-2-methylpropan-1-ol
SMILESCCC(C)(CCOC(C)(C)CCOC(C)(C)C(O)OCC(N)COC(C)C)OC
InChIInChI=1S/C22H47NO6/c1-10-22(8,25-9)12-14-28-20(4,5)11-13-29-21(6,7)19(24)27-16-18(23)15-26-17(2)3/h17-19,24H,10-16,23H2,1-9H3
InChIKeyICJUCOCWDKVGHZ-UHFFFAOYSA-N
MW421.62 g/mol
LogP3.26
Rot. Bonds17

About 1-(2-amino-3-propan-2-yloxypropoxy)-2-[3-(3-methoxy-3-methylpentoxy)-3-methylbutoxy]-2-methylpropan-1-ol

1-(2-amino-3-propan-2-yloxypropoxy)-2-[3-(3-methoxy-3-methylpentoxy)-3-methylbutoxy]-2-methylpropan-1-ol (PubChem CID 123623177) has the molecular formula C22H47NO6 and a molecular weight of 421.62 g/mol. Its IUPAC name is 1-(2-amino-3-propan-2-yloxypropoxy)-2-[3-(3-methoxy-3-methylpentoxy)-3-methylbutoxy]-2-methylpropan-1-ol.

Molecular Properties

Compound Name1-(2-amino-3-propan-2-yloxypropoxy)-2-[3-(3-methoxy-3-methylpentoxy)-3-methylbutoxy]-2-methylpropan-1-ol
PubChem CID123623177
Molecular FormulaC22H47NO6
Molecular Weight421.62 g/mol
Exact Mass421.34
IUPAC Name1-(2-amino-3-propan-2-yloxypropoxy)-2-[3-(3-methoxy-3-methylpentoxy)-3-methylbutoxy]-2-methylpropan-1-ol
SMILESCCC(C)(CCOC(C)(C)CCOC(C)(C)C(O)OCC(N)COC(C)C)OC
InChIInChI=1S/C22H47NO6/c1-10-22(8,25-9)12-14-28-20(4,5)11-13-29-21(6,7)19(24)27-16-18(23)15-26-17(2)3/h17-19,24H,10-16,23H2,1-9H3
InChIKeyICJUCOCWDKVGHZ-UHFFFAOYSA-N
XLogP3.26
TPSA92.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.62
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3-propan-2-yloxypropoxy)-2-[3-(3-methoxy-3-methylpentoxy)-3-methylbutoxy]-2-methylpropan-1-ol?
The IUPAC name of 1-(2-amino-3-propan-2-yloxypropoxy)-2-[3-(3-methoxy-3-methylpentoxy)-3-methylbutoxy]-2-methylpropan-1-ol (CID 123623177) is 1-(2-amino-3-propan-2-yloxypropoxy)-2-[3-(3-methoxy-3-methylpentoxy)-3-methylbutoxy]-2-methylpropan-1-ol.
What is the SMILES notation for 1-(2-amino-3-propan-2-yloxypropoxy)-2-[3-(3-methoxy-3-methylpentoxy)-3-methylbutoxy]-2-methylpropan-1-ol?
The canonical SMILES for 1-(2-amino-3-propan-2-yloxypropoxy)-2-[3-(3-methoxy-3-methylpentoxy)-3-methylbutoxy]-2-methylpropan-1-ol is CCC(C)(CCOC(C)(C)CCOC(C)(C)C(O)OCC(N)COC(C)C)OC.
What is the InChIKey of 1-(2-amino-3-propan-2-yloxypropoxy)-2-[3-(3-methoxy-3-methylpentoxy)-3-methylbutoxy]-2-methylpropan-1-ol?
The InChIKey is ICJUCOCWDKVGHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H47NO6/c1-10-22(8,25-9)12-14-28-20(4,5)11-13-29-21(6,7)19(24)27-16-18(23)15-26-17(2)3/h17-19,24H,10-16,23H2,1-9H3.
What are the key properties of 1-(2-amino-3-propan-2-yloxypropoxy)-2-[3-(3-methoxy-3-methylpentoxy)-3-methylbutoxy]-2-methylpropan-1-ol?
1-(2-amino-3-propan-2-yloxypropoxy)-2-[3-(3-methoxy-3-methylpentoxy)-3-methylbutoxy]-2-methylpropan-1-ol has a molecular weight of 421.62 g/mol, XLogP of 3.26, 17 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3-propan-2-yloxypropoxy)-2-[3-(3-methoxy-3-methylpentoxy)-3-methylbutoxy]-2-methylpropan-1-ol is sourced from PubChem (CID 123623177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).