6-(2-aminoethoxymethyl)-6-(2-cyanoethoxymethyl)-7-propoxyheptanenitrile

C17H31N3O3 — CID 88914376

IUPAC6-(2-aminoethoxymethyl)-6-(2-cyanoethoxymethyl)-7-propoxyheptanenitrile
SMILESCCCOCC(CCCCC#N)(COCCN)COCCC#N
InChIInChI=1S/C17H31N3O3/c1-2-11-21-14-17(16-23-13-10-20,7-4-3-5-8-18)15-22-12-6-9-19/h2-7,10-16,20H2,1H3
InChIKeyZPRBQSNBXWALDX-UHFFFAOYSA-N
MW325.45 g/mol
LogP2.39
Rot. Bonds16

About 6-(2-aminoethoxymethyl)-6-(2-cyanoethoxymethyl)-7-propoxyheptanenitrile

6-(2-aminoethoxymethyl)-6-(2-cyanoethoxymethyl)-7-propoxyheptanenitrile (PubChem CID 88914376) has the molecular formula C17H31N3O3 and a molecular weight of 325.45 g/mol. Its IUPAC name is 6-(2-aminoethoxymethyl)-6-(2-cyanoethoxymethyl)-7-propoxyheptanenitrile.

Molecular Properties

Compound Name6-(2-aminoethoxymethyl)-6-(2-cyanoethoxymethyl)-7-propoxyheptanenitrile
PubChem CID88914376
Molecular FormulaC17H31N3O3
Molecular Weight325.45 g/mol
Exact Mass325.24
IUPAC Name6-(2-aminoethoxymethyl)-6-(2-cyanoethoxymethyl)-7-propoxyheptanenitrile
SMILESCCCOCC(CCCCC#N)(COCCN)COCCC#N
InChIInChI=1S/C17H31N3O3/c1-2-11-21-14-17(16-23-13-10-20,7-4-3-5-8-18)15-22-12-6-9-19/h2-7,10-16,20H2,1H3
InChIKeyZPRBQSNBXWALDX-UHFFFAOYSA-N
XLogP2.39
TPSA101.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-propoxybutoxy)propanenitrile
CID 146175563
3-(2-aminoethoxy)propanenitrile;hydrochloride
CID 86645514
3-[2-(2-cyanoethoxymethyl)-2-ethylbutoxy]propanenitrile
CID 58461553
6-(2-cyanoethoxy)hexanenitrile
CID 142730413
5-[1-(2-cyanoethoxy)-2-methylpropan-2-yl]-6,6-dimethylundecanedinitrile;ethane
CID 143829482
2-[2-(2-aminoethoxymethyl)-2-[2,2-bis(2-aminoethoxymethyl)butoxymethyl]butoxy]ethanamine
CID 155605637
molecular hydrogen;2-[2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
CID 169185868
CID 157344657
CID 157344657
2-[2-[2-[2-(2-aminoethoxy)ethoxymethyl]-2-[2,2-bis[2-(2-aminoethoxy)ethoxymethyl]butoxymethyl]butoxy]ethoxy]ethanamine
CID 176847062
4-pentoxybutanenitrile
CID 43275140
3-[[3-butoxy-2,2-bis(butoxymethyl)propoxy]-methylphosphanyl]oxypropanenitrile
CID 158870030
3-[2-[2-[2-[2-(2-cyanoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]propanenitrile
CID 13446505

Frequently Asked Questions

What is the IUPAC name of 6-(2-aminoethoxymethyl)-6-(2-cyanoethoxymethyl)-7-propoxyheptanenitrile?
The IUPAC name of 6-(2-aminoethoxymethyl)-6-(2-cyanoethoxymethyl)-7-propoxyheptanenitrile (CID 88914376) is 6-(2-aminoethoxymethyl)-6-(2-cyanoethoxymethyl)-7-propoxyheptanenitrile.
What is the SMILES notation for 6-(2-aminoethoxymethyl)-6-(2-cyanoethoxymethyl)-7-propoxyheptanenitrile?
The canonical SMILES for 6-(2-aminoethoxymethyl)-6-(2-cyanoethoxymethyl)-7-propoxyheptanenitrile is CCCOCC(CCCCC#N)(COCCN)COCCC#N.
What is the InChIKey of 6-(2-aminoethoxymethyl)-6-(2-cyanoethoxymethyl)-7-propoxyheptanenitrile?
The InChIKey is ZPRBQSNBXWALDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O3/c1-2-11-21-14-17(16-23-13-10-20,7-4-3-5-8-18)15-22-12-6-9-19/h2-7,10-16,20H2,1H3.
What are the key properties of 6-(2-aminoethoxymethyl)-6-(2-cyanoethoxymethyl)-7-propoxyheptanenitrile?
6-(2-aminoethoxymethyl)-6-(2-cyanoethoxymethyl)-7-propoxyheptanenitrile has a molecular weight of 325.45 g/mol, XLogP of 2.39, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-aminoethoxymethyl)-6-(2-cyanoethoxymethyl)-7-propoxyheptanenitrile is sourced from PubChem (CID 88914376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).