4-[3-(dimethylamino)phenoxy]-2-(pyrrolidine-1-carbonyl)butanenitrile

C17H23N3O2 — CID 82136808

IUPAC4-[3-(dimethylamino)phenoxy]-2-(pyrrolidine-1-carbonyl)butanenitrile
SMILESCN(C)c1cccc(OCCC(C#N)C(=O)N2CCCC2)c1
InChIInChI=1S/C17H23N3O2/c1-19(2)15-6-5-7-16(12-15)22-11-8-14(13-18)17(21)20-9-3-4-10-20/h5-7,12,14H,3-4,8-11H2,1-2H3
InChIKeyPIJCYYAAWXOWEH-UHFFFAOYSA-N
MW301.39 g/mol
LogP2.28
Rot. Bonds6

About 4-[3-(dimethylamino)phenoxy]-2-(pyrrolidine-1-carbonyl)butanenitrile

4-[3-(dimethylamino)phenoxy]-2-(pyrrolidine-1-carbonyl)butanenitrile (PubChem CID 82136808) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 4-[3-(dimethylamino)phenoxy]-2-(pyrrolidine-1-carbonyl)butanenitrile.

Molecular Properties

Compound Name4-[3-(dimethylamino)phenoxy]-2-(pyrrolidine-1-carbonyl)butanenitrile
PubChem CID82136808
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name4-[3-(dimethylamino)phenoxy]-2-(pyrrolidine-1-carbonyl)butanenitrile
SMILESCN(C)c1cccc(OCCC(C#N)C(=O)N2CCCC2)c1
InChIInChI=1S/C17H23N3O2/c1-19(2)15-6-5-7-16(12-15)22-11-8-14(13-18)17(21)20-9-3-4-10-20/h5-7,12,14H,3-4,8-11H2,1-2H3
InChIKeyPIJCYYAAWXOWEH-UHFFFAOYSA-N
XLogP2.28
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-ethylphenoxy)-2-(pyrrolidine-1-carbonyl)butanenitrile
CID 82136788
4-(3-fluorophenoxy)-2-(4-methylpiperidine-1-carbonyl)butanenitrile
CID 82136752
2-(azepane-1-carbonyl)-4-(2-methylphenoxy)butanenitrile
CID 82136819
5-[3-(dimethylamino)phenoxy]-3-hydroxypentanenitrile
CID 112508200
4-[3-(dimethylamino)phenoxy]-2-(4-methylphenyl)butanenitrile
CID 82137039
2-(cyclopropylamino)-4-[3-(dimethylamino)phenoxy]butanoic acid
CID 63039991
4-[2-[3-(dimethylamino)phenoxy]ethoxy]benzoic acid
CID 20985248
2-amino-4-[3-(dimethylamino)phenoxy]butan-1-ol
CID 64809356
2-(cyclopropylamino)-4-[3-(dimethylamino)phenoxy]butan-1-ol
CID 64810584
ethyl 4-[3-(dimethylamino)phenoxy]-2-(methylamino)butanoate
CID 63040178
2-[(3-methylphenyl)methyl]-3-oxo-3-piperidin-1-ylpropanenitrile
CID 82120552
4-[3-(dimethylamino)phenoxy]-2-(propylamino)butan-1-ol
CID 64809761

Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)phenoxy]-2-(pyrrolidine-1-carbonyl)butanenitrile?
The IUPAC name of 4-[3-(dimethylamino)phenoxy]-2-(pyrrolidine-1-carbonyl)butanenitrile (CID 82136808) is 4-[3-(dimethylamino)phenoxy]-2-(pyrrolidine-1-carbonyl)butanenitrile.
What is the SMILES notation for 4-[3-(dimethylamino)phenoxy]-2-(pyrrolidine-1-carbonyl)butanenitrile?
The canonical SMILES for 4-[3-(dimethylamino)phenoxy]-2-(pyrrolidine-1-carbonyl)butanenitrile is CN(C)c1cccc(OCCC(C#N)C(=O)N2CCCC2)c1.
What is the InChIKey of 4-[3-(dimethylamino)phenoxy]-2-(pyrrolidine-1-carbonyl)butanenitrile?
The InChIKey is PIJCYYAAWXOWEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-19(2)15-6-5-7-16(12-15)22-11-8-14(13-18)17(21)20-9-3-4-10-20/h5-7,12,14H,3-4,8-11H2,1-2H3.
What are the key properties of 4-[3-(dimethylamino)phenoxy]-2-(pyrrolidine-1-carbonyl)butanenitrile?
4-[3-(dimethylamino)phenoxy]-2-(pyrrolidine-1-carbonyl)butanenitrile has a molecular weight of 301.39 g/mol, XLogP of 2.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)phenoxy]-2-(pyrrolidine-1-carbonyl)butanenitrile is sourced from PubChem (CID 82136808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).