4-[2-(3-methoxypropoxy)ethoxy]-2-methyl-2-(propan-2-ylamino)butanenitrile

C14H28N2O3 — CID 103179755

IUPAC4-[2-(3-methoxypropoxy)ethoxy]-2-methyl-2-(propan-2-ylamino)butanenitrile
SMILESCOCCCOCCOCCC(C)(C#N)NC(C)C
InChIInChI=1S/C14H28N2O3/c1-13(2)16-14(3,12-15)6-9-19-11-10-18-8-5-7-17-4/h13,16H,5-11H2,1-4H3
InChIKeyUYMQCGNDKXMPNX-UHFFFAOYSA-N
MW272.39 g/mol
LogP1.73
Rot. Bonds12

About 4-[2-(3-methoxypropoxy)ethoxy]-2-methyl-2-(propan-2-ylamino)butanenitrile

4-[2-(3-methoxypropoxy)ethoxy]-2-methyl-2-(propan-2-ylamino)butanenitrile (PubChem CID 103179755) has the molecular formula C14H28N2O3 and a molecular weight of 272.39 g/mol. Its IUPAC name is 4-[2-(3-methoxypropoxy)ethoxy]-2-methyl-2-(propan-2-ylamino)butanenitrile.

Molecular Properties

Compound Name4-[2-(3-methoxypropoxy)ethoxy]-2-methyl-2-(propan-2-ylamino)butanenitrile
PubChem CID103179755
Molecular FormulaC14H28N2O3
Molecular Weight272.39 g/mol
Exact Mass272.21
IUPAC Name4-[2-(3-methoxypropoxy)ethoxy]-2-methyl-2-(propan-2-ylamino)butanenitrile
SMILESCOCCCOCCOCCC(C)(C#N)NC(C)C
InChIInChI=1S/C14H28N2O3/c1-13(2)16-14(3,12-15)6-9-19-11-10-18-8-5-7-17-4/h13,16H,5-11H2,1-4H3
InChIKeyUYMQCGNDKXMPNX-UHFFFAOYSA-N
XLogP1.73
TPSA63.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(cyclopropylamino)-4-[3-(2-methoxyethoxy)propoxy]-2-methylbutanenitrile
CID 103404521
2-(ethylamino)-4-[2-(2-methoxyethoxy)ethoxy]-2-methylbutanenitrile
CID 104564895
6-(3-methoxypropoxy)-2-methyl-2-(propan-2-ylamino)hexan-1-ol
CID 64810830
2-(ethylamino)-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-methylpentanenitrile
CID 104564868
2-methyl-6-(2-methylpentoxy)-2-(propan-2-ylamino)hexanenitrile
CID 103284790
6,6,6-trifluoro-2-methyl-2-(propan-2-ylamino)hexanenitrile
CID 116535437
2-amino-5-[3-(2-methoxyethoxy)propoxy]-2-methylpentanenitrile
CID 103404479
2-methyl-2-(propan-2-ylamino)hex-5-enenitrile
CID 104655874
4-(3-methoxypropoxy)-2-(propan-2-ylamino)butanenitrile
CID 63028578
2-amino-2-ethyl-5-[2-(3-methoxypropoxy)ethoxy]pentanenitrile
CID 106804965
1-methoxy-3-[3-(3-methoxypropoxy)propoxy]propane
CID 6432627
5-cyclopentylsulfanyl-2-methyl-2-(propan-2-ylamino)pentanenitrile
CID 63115357

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-methoxypropoxy)ethoxy]-2-methyl-2-(propan-2-ylamino)butanenitrile?
The IUPAC name of 4-[2-(3-methoxypropoxy)ethoxy]-2-methyl-2-(propan-2-ylamino)butanenitrile (CID 103179755) is 4-[2-(3-methoxypropoxy)ethoxy]-2-methyl-2-(propan-2-ylamino)butanenitrile.
What is the SMILES notation for 4-[2-(3-methoxypropoxy)ethoxy]-2-methyl-2-(propan-2-ylamino)butanenitrile?
The canonical SMILES for 4-[2-(3-methoxypropoxy)ethoxy]-2-methyl-2-(propan-2-ylamino)butanenitrile is COCCCOCCOCCC(C)(C#N)NC(C)C.
What is the InChIKey of 4-[2-(3-methoxypropoxy)ethoxy]-2-methyl-2-(propan-2-ylamino)butanenitrile?
The InChIKey is UYMQCGNDKXMPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3/c1-13(2)16-14(3,12-15)6-9-19-11-10-18-8-5-7-17-4/h13,16H,5-11H2,1-4H3.
What are the key properties of 4-[2-(3-methoxypropoxy)ethoxy]-2-methyl-2-(propan-2-ylamino)butanenitrile?
4-[2-(3-methoxypropoxy)ethoxy]-2-methyl-2-(propan-2-ylamino)butanenitrile has a molecular weight of 272.39 g/mol, XLogP of 1.73, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-methoxypropoxy)ethoxy]-2-methyl-2-(propan-2-ylamino)butanenitrile is sourced from PubChem (CID 103179755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).