4-[3-[1-(2-methylpyrazol-3-yl)ethylamino]phenoxy]butanenitrile

C16H20N4O — CID 106757585

IUPAC4-[3-[1-(2-methylpyrazol-3-yl)ethylamino]phenoxy]butanenitrile
SMILESCC(Nc1cccc(OCCCC#N)c1)c1ccnn1C
InChIInChI=1S/C16H20N4O/c1-13(16-8-10-18-20(16)2)19-14-6-5-7-15(12-14)21-11-4-3-9-17/h5-8,10,12-13,19H,3-4,11H2,1-2H3
InChIKeyMOOUJUFBKBAGDL-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.28
Rot. Bonds7

About 4-[3-[1-(2-methylpyrazol-3-yl)ethylamino]phenoxy]butanenitrile

4-[3-[1-(2-methylpyrazol-3-yl)ethylamino]phenoxy]butanenitrile (PubChem CID 106757585) has the molecular formula C16H20N4O and a molecular weight of 284.36 g/mol. Its IUPAC name is 4-[3-[1-(2-methylpyrazol-3-yl)ethylamino]phenoxy]butanenitrile.

Molecular Properties

Compound Name4-[3-[1-(2-methylpyrazol-3-yl)ethylamino]phenoxy]butanenitrile
PubChem CID106757585
Molecular FormulaC16H20N4O
Molecular Weight284.36 g/mol
Exact Mass284.16
IUPAC Name4-[3-[1-(2-methylpyrazol-3-yl)ethylamino]phenoxy]butanenitrile
SMILESCC(Nc1cccc(OCCCC#N)c1)c1ccnn1C
InChIInChI=1S/C16H20N4O/c1-13(16-8-10-18-20(16)2)19-14-6-5-7-15(12-14)21-11-4-3-9-17/h5-8,10,12-13,19H,3-4,11H2,1-2H3
InChIKeyMOOUJUFBKBAGDL-UHFFFAOYSA-N
XLogP3.28
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.28
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

3-[2-(dimethylamino)ethoxy]-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
CID 106757328
4-[3-(5-methylhexan-2-ylamino)phenoxy]butanenitrile
CID 60943106
3-ethynyl-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
CID 106756777
4-[3-(heptan-2-ylamino)phenoxy]butanenitrile
CID 60942616
N-[1-(2-methylpyrazol-3-yl)ethyl]-3-phenoxypropan-1-amine
CID 106757757
2-[[3-(3-cyanopropoxy)phenyl]sulfamoyl]propanoic acid
CID 61455010
4-[3-[2-(tert-butylamino)ethylamino]phenoxy]butanenitrile
CID 107445357
4-[3-(pyridin-2-ylmethylamino)phenoxy]butanenitrile
CID 60942993
N-[1-(2-methylpyrazol-3-yl)ethyl]-3-(4-methyl-1,2,4-triazol-3-yl)aniline
CID 106757445
3-butoxy-N-[(1S)-1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]aniline
CID 95624519
N-[3-(3-cyanopropoxy)phenyl]-2-methyl-2-(methylamino)propanamide
CID 62847252
3-amino-N-[3-(3-cyanopropoxy)phenyl]-2-methylpropanamide
CID 62670693

Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(2-methylpyrazol-3-yl)ethylamino]phenoxy]butanenitrile?
The IUPAC name of 4-[3-[1-(2-methylpyrazol-3-yl)ethylamino]phenoxy]butanenitrile (CID 106757585) is 4-[3-[1-(2-methylpyrazol-3-yl)ethylamino]phenoxy]butanenitrile.
What is the SMILES notation for 4-[3-[1-(2-methylpyrazol-3-yl)ethylamino]phenoxy]butanenitrile?
The canonical SMILES for 4-[3-[1-(2-methylpyrazol-3-yl)ethylamino]phenoxy]butanenitrile is CC(Nc1cccc(OCCCC#N)c1)c1ccnn1C.
What is the InChIKey of 4-[3-[1-(2-methylpyrazol-3-yl)ethylamino]phenoxy]butanenitrile?
The InChIKey is MOOUJUFBKBAGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O/c1-13(16-8-10-18-20(16)2)19-14-6-5-7-15(12-14)21-11-4-3-9-17/h5-8,10,12-13,19H,3-4,11H2,1-2H3.
What are the key properties of 4-[3-[1-(2-methylpyrazol-3-yl)ethylamino]phenoxy]butanenitrile?
4-[3-[1-(2-methylpyrazol-3-yl)ethylamino]phenoxy]butanenitrile has a molecular weight of 284.36 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(2-methylpyrazol-3-yl)ethylamino]phenoxy]butanenitrile is sourced from PubChem (CID 106757585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).