3-[methyl-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]amino]propanenitrile

C13H22N2O3 — CID 146231125

IUPAC3-[methyl-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]amino]propanenitrile
SMILESC#CCOCCOCCOCCN(C)CCC#N
InChIInChI=1S/C13H22N2O3/c1-3-8-16-10-12-18-13-11-17-9-7-15(2)6-4-5-14/h1H,4,6-13H2,2H3
InChIKeyLUCXDGXUONETAM-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.51
Rot. Bonds12

About 3-[methyl-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]amino]propanenitrile

3-[methyl-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]amino]propanenitrile (PubChem CID 146231125) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 3-[methyl-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[methyl-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]amino]propanenitrile
PubChem CID146231125
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name3-[methyl-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]amino]propanenitrile
SMILESC#CCOCCOCCOCCN(C)CCC#N
InChIInChI=1S/C13H22N2O3/c1-3-8-16-10-12-18-13-11-17-9-7-15(2)6-4-5-14/h1H,4,6-13H2,2H3
InChIKeyLUCXDGXUONETAM-UHFFFAOYSA-N
XLogP0.51
TPSA54.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]amino]propanenitrile?
The IUPAC name of 3-[methyl-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]amino]propanenitrile (CID 146231125) is 3-[methyl-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]amino]propanenitrile.
What is the SMILES notation for 3-[methyl-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]amino]propanenitrile?
The canonical SMILES for 3-[methyl-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]amino]propanenitrile is C#CCOCCOCCOCCN(C)CCC#N.
What is the InChIKey of 3-[methyl-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]amino]propanenitrile?
The InChIKey is LUCXDGXUONETAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-3-8-16-10-12-18-13-11-17-9-7-15(2)6-4-5-14/h1H,4,6-13H2,2H3.
What are the key properties of 3-[methyl-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]amino]propanenitrile?
3-[methyl-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]amino]propanenitrile has a molecular weight of 254.33 g/mol, XLogP of 0.51, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl]amino]propanenitrile is sourced from PubChem (CID 146231125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).