1-(2-ethyl-2-methylpentoxy)-3-[2-[[hydroxy(oxiran-2-ylmethoxy)methyl]amino]ethylamino]propan-2-ol

C17H36N2O5 — CID 143370340

IUPAC1-(2-ethyl-2-methylpentoxy)-3-[2-[[hydroxy(oxiran-2-ylmethoxy)methyl]amino]ethylamino]propan-2-ol
SMILESCCCC(C)(CC)COCC(O)CNCCNC(O)OCC1CO1
InChIInChI=1S/C17H36N2O5/c1-4-6-17(3,5-2)13-22-10-14(20)9-18-7-8-19-16(21)24-12-15-11-23-15/h14-16,18-21H,4-13H2,1-3H3
InChIKeyPXMKLDDRHRELFK-UHFFFAOYSA-N
MW348.48 g/mol
LogP0.45
Rot. Bonds16

About 1-(2-ethyl-2-methylpentoxy)-3-[2-[[hydroxy(oxiran-2-ylmethoxy)methyl]amino]ethylamino]propan-2-ol

1-(2-ethyl-2-methylpentoxy)-3-[2-[[hydroxy(oxiran-2-ylmethoxy)methyl]amino]ethylamino]propan-2-ol (PubChem CID 143370340) has the molecular formula C17H36N2O5 and a molecular weight of 348.48 g/mol. Its IUPAC name is 1-(2-ethyl-2-methylpentoxy)-3-[2-[[hydroxy(oxiran-2-ylmethoxy)methyl]amino]ethylamino]propan-2-ol.

Molecular Properties

Compound Name1-(2-ethyl-2-methylpentoxy)-3-[2-[[hydroxy(oxiran-2-ylmethoxy)methyl]amino]ethylamino]propan-2-ol
PubChem CID143370340
Molecular FormulaC17H36N2O5
Molecular Weight348.48 g/mol
Exact Mass348.26
IUPAC Name1-(2-ethyl-2-methylpentoxy)-3-[2-[[hydroxy(oxiran-2-ylmethoxy)methyl]amino]ethylamino]propan-2-ol
SMILESCCCC(C)(CC)COCC(O)CNCCNC(O)OCC1CO1
InChIInChI=1S/C17H36N2O5/c1-4-6-17(3,5-2)13-22-10-14(20)9-18-7-8-19-16(21)24-12-15-11-23-15/h14-16,18-21H,4-13H2,1-3H3
InChIKeyPXMKLDDRHRELFK-UHFFFAOYSA-N
XLogP0.45
TPSA95.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 50.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(2-ethyl-2-methylpentoxy)-3-[2-[[hydroxy(oxiran-2-ylmethoxy)methyl]amino]ethylamino]propan-2-ol with MolForge

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Related Compounds

1-[2-[bis(2-aminoethyl)amino]ethylamino]-3-[3-[3-[2-[bis(2-aminoethyl)amino]ethylamino]-2-hydroxypropoxy]-2,2-bis[[3-[2-[bis(2-aminoethyl)amino]ethylamino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol;N',N'-bis(2-aminoethyl)ethane-1,2-diamine;2-[[3-(oxiran-2-ylmethoxy)-2,2-bis(oxiran-2-ylmethoxymethyl)propoxy]methyl]oxirane
CID 161391571
2-amino-2-(hydroxymethyl)propane-1,3-diol;2-[[3-[2,2-bis[[3-[[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]amino]-2-hydroxypropoxy]methyl]butoxy]-2-hydroxypropyl]amino]-2-(hydroxymethyl)propane-1,3-diol;2-[2,2-bis(oxiran-2-ylmethoxymethyl)butoxymethyl]oxirane
CID 162101956
2-[[2,2-dimethyl-1-(oxiran-2-ylmethoxy)pentoxy]methyl]oxirane
CID 57150264
cyclohexane;1-[2,2-dimethyl-3-(oxiran-2-ylmethoxy)propoxy]-3-ethoxypropan-2-ol;2-(ethoxymethyl)oxirane
CID 158042815
2-methoxy-1-[2-methyl-3-(oxiran-2-ylmethoxy)-2-(oxiran-2-ylmethoxymethyl)propoxy]ethanol
CID 118461097
1-(oxan-4-ylmethoxy)-3-(propylamino)propan-2-ol
CID 62382435
1-ethoxy-3-(propylamino)propan-2-ol
CID 15683481
(2R)-1-[2-[[(2S)-2-hydroxy-3-pentoxypropyl]amino]ethylamino]-3-pentoxypropan-2-ol
CID 92765334
1-(cyclohexylmethoxy)-3-(propylamino)propan-2-ol
CID 62382060
ethane;1-propoxy-3-(propylamino)propan-2-ol
CID 90907979
1-(3-ethoxypropylamino)-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 60634131
1-O-hexyl 5-O-[2-hydroxy-3-[2-(methylamino)ethylamino]propyl] 2-ethyl-2,4,4-trimethylpentanedioate;1-O-hexyl 5-O-(oxiran-2-ylmethyl) 2-ethyl-2,4,4-trimethylpentanedioate;N'-methylethane-1,2-diamine
CID 158342239

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethyl-2-methylpentoxy)-3-[2-[[hydroxy(oxiran-2-ylmethoxy)methyl]amino]ethylamino]propan-2-ol?
The IUPAC name of 1-(2-ethyl-2-methylpentoxy)-3-[2-[[hydroxy(oxiran-2-ylmethoxy)methyl]amino]ethylamino]propan-2-ol (CID 143370340) is 1-(2-ethyl-2-methylpentoxy)-3-[2-[[hydroxy(oxiran-2-ylmethoxy)methyl]amino]ethylamino]propan-2-ol.
What is the SMILES notation for 1-(2-ethyl-2-methylpentoxy)-3-[2-[[hydroxy(oxiran-2-ylmethoxy)methyl]amino]ethylamino]propan-2-ol?
The canonical SMILES for 1-(2-ethyl-2-methylpentoxy)-3-[2-[[hydroxy(oxiran-2-ylmethoxy)methyl]amino]ethylamino]propan-2-ol is CCCC(C)(CC)COCC(O)CNCCNC(O)OCC1CO1.
What is the InChIKey of 1-(2-ethyl-2-methylpentoxy)-3-[2-[[hydroxy(oxiran-2-ylmethoxy)methyl]amino]ethylamino]propan-2-ol?
The InChIKey is PXMKLDDRHRELFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N2O5/c1-4-6-17(3,5-2)13-22-10-14(20)9-18-7-8-19-16(21)24-12-15-11-23-15/h14-16,18-21H,4-13H2,1-3H3.
What are the key properties of 1-(2-ethyl-2-methylpentoxy)-3-[2-[[hydroxy(oxiran-2-ylmethoxy)methyl]amino]ethylamino]propan-2-ol?
1-(2-ethyl-2-methylpentoxy)-3-[2-[[hydroxy(oxiran-2-ylmethoxy)methyl]amino]ethylamino]propan-2-ol has a molecular weight of 348.48 g/mol, XLogP of 0.45, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethyl-2-methylpentoxy)-3-[2-[[hydroxy(oxiran-2-ylmethoxy)methyl]amino]ethylamino]propan-2-ol is sourced from PubChem (CID 143370340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).