3-[2-[2-(2-cyanoethoxy)ethyl-methylamino]ethoxy]propanenitrile;2-[2-hydroxyethyl(methyl)amino]ethanol;methane;prop-2-enenitrile

C20H39N5O4 — CID 161225112

IUPAC3-[2-[2-(2-cyanoethoxy)ethyl-methylamino]ethoxy]propanenitrile;2-[2-hydroxyethyl(methyl)amino]ethanol;methane;prop-2-enenitrile
SMILESC.C=CC#N.CN(CCO)CCO.CN(CCOCCC#N)CCOCCC#N
InChIInChI=1S/C11H19N3O2.C5H13NO2.C3H3N.CH4/c1-14(6-10-15-8-2-4-12)7-11-16-9-3-5-13;1-6(2-4-7)3-5-8;1-2-3-4;/h2-3,6-11H2,1H3;7-8H,2-5H2,1H3;2H,1H2;1H4
InChIKeyUYAAAPHQUKPNJS-UHFFFAOYSA-N
MW413.56 g/mol
LogP1.01
Rot. Bonds14

About 3-[2-[2-(2-cyanoethoxy)ethyl-methylamino]ethoxy]propanenitrile;2-[2-hydroxyethyl(methyl)amino]ethanol;methane;prop-2-enenitrile

3-[2-[2-(2-cyanoethoxy)ethyl-methylamino]ethoxy]propanenitrile;2-[2-hydroxyethyl(methyl)amino]ethanol;methane;prop-2-enenitrile (PubChem CID 161225112) has the molecular formula C20H39N5O4 and a molecular weight of 413.56 g/mol. Its IUPAC name is 3-[2-[2-(2-cyanoethoxy)ethyl-methylamino]ethoxy]propanenitrile;2-[2-hydroxyethyl(methyl)amino]ethanol;methane;prop-2-enenitrile.

Molecular Properties

Compound Name3-[2-[2-(2-cyanoethoxy)ethyl-methylamino]ethoxy]propanenitrile;2-[2-hydroxyethyl(methyl)amino]ethanol;methane;prop-2-enenitrile
PubChem CID161225112
Molecular FormulaC20H39N5O4
Molecular Weight413.56 g/mol
Exact Mass413.30
IUPAC Name3-[2-[2-(2-cyanoethoxy)ethyl-methylamino]ethoxy]propanenitrile;2-[2-hydroxyethyl(methyl)amino]ethanol;methane;prop-2-enenitrile
SMILESC.C=CC#N.CN(CCO)CCO.CN(CCOCCC#N)CCOCCC#N
InChIInChI=1S/C11H19N3O2.C5H13NO2.C3H3N.CH4/c1-14(6-10-15-8-2-4-12)7-11-16-9-3-5-13;1-6(2-4-7)3-5-8;1-2-3-4;/h2-3,6-11H2,1H3;7-8H,2-5H2,1H3;2H,1H2;1H4
InChIKeyUYAAAPHQUKPNJS-UHFFFAOYSA-N
XLogP1.01
TPSA136.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

ethane;3-[2-methoxyethyl(methyl)amino]propanenitrile;prop-2-enenitrile
CID 177057337
methanol;3-methoxypropanenitrile;prop-2-enenitrile
CID 163626340
3-[methyl-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]amino]propanenitrile
CID 146231125
CID 157344657
CID 157344657
3-[2-[2-[2-[2-(2-cyanoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanenitrile
CID 13446505
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(dimethylamino)ethyl-methylamino]ethyl-methylamino]ethyl-methylamino]ethyl-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 89226278
3-[tert-butyl-[2-(2-cyanoethoxy)ethyl]amino]propanenitrile
CID 122391973
ethane;2-[2-hydroxyethyl(methyl)amino]ethanol
CID 169191994
2-[methyl-[2-[2-[2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethoxy]ethoxy]ethyl]amino]ethanol
CID 118891624
3-(4-propoxybutoxy)propanenitrile
CID 146175563
3-[3-[3-[3-[3-[3-[bis[3-[3-[bis[3-(2-cyanoethoxy)propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-[3-[bis[3-(2-cyanoethoxy)propyl]amino]propoxy]propyl]amino]propoxy]propyl-[3-(2-cyanoethoxy)propyl]amino]propoxy]propanenitrile
CID 11320859
3-(2-trimethylsilylethoxy)propanenitrile
CID 175133125

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(2-cyanoethoxy)ethyl-methylamino]ethoxy]propanenitrile;2-[2-hydroxyethyl(methyl)amino]ethanol;methane;prop-2-enenitrile?
The IUPAC name of 3-[2-[2-(2-cyanoethoxy)ethyl-methylamino]ethoxy]propanenitrile;2-[2-hydroxyethyl(methyl)amino]ethanol;methane;prop-2-enenitrile (CID 161225112) is 3-[2-[2-(2-cyanoethoxy)ethyl-methylamino]ethoxy]propanenitrile;2-[2-hydroxyethyl(methyl)amino]ethanol;methane;prop-2-enenitrile.
What is the SMILES notation for 3-[2-[2-(2-cyanoethoxy)ethyl-methylamino]ethoxy]propanenitrile;2-[2-hydroxyethyl(methyl)amino]ethanol;methane;prop-2-enenitrile?
The canonical SMILES for 3-[2-[2-(2-cyanoethoxy)ethyl-methylamino]ethoxy]propanenitrile;2-[2-hydroxyethyl(methyl)amino]ethanol;methane;prop-2-enenitrile is C.C=CC#N.CN(CCO)CCO.CN(CCOCCC#N)CCOCCC#N.
What is the InChIKey of 3-[2-[2-(2-cyanoethoxy)ethyl-methylamino]ethoxy]propanenitrile;2-[2-hydroxyethyl(methyl)amino]ethanol;methane;prop-2-enenitrile?
The InChIKey is UYAAAPHQUKPNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3O2.C5H13NO2.C3H3N.CH4/c1-14(6-10-15-8-2-4-12)7-11-16-9-3-5-13;1-6(2-4-7)3-5-8;1-2-3-4;/h2-3,6-11H2,1H3;7-8H,2-5H2,1H3;2H,1H2;1H4.
What are the key properties of 3-[2-[2-(2-cyanoethoxy)ethyl-methylamino]ethoxy]propanenitrile;2-[2-hydroxyethyl(methyl)amino]ethanol;methane;prop-2-enenitrile?
3-[2-[2-(2-cyanoethoxy)ethyl-methylamino]ethoxy]propanenitrile;2-[2-hydroxyethyl(methyl)amino]ethanol;methane;prop-2-enenitrile has a molecular weight of 413.56 g/mol, XLogP of 1.01, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(2-cyanoethoxy)ethyl-methylamino]ethoxy]propanenitrile;2-[2-hydroxyethyl(methyl)amino]ethanol;methane;prop-2-enenitrile is sourced from PubChem (CID 161225112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).