2-[4-[1-(pent-4-enylamino)ethyl]phenoxy]acetonitrile

C15H20N2O — CID 113350674

IUPAC2-[4-[1-(pent-4-enylamino)ethyl]phenoxy]acetonitrile
SMILESC=CCCCNC(C)c1ccc(OCC#N)cc1
InChIInChI=1S/C15H20N2O/c1-3-4-5-11-17-13(2)14-6-8-15(9-7-14)18-12-10-16/h3,6-9,13,17H,1,4-5,11-12H2,2H3
InChIKeyNFFZWYGJBSCOFZ-UHFFFAOYSA-N
MW244.34 g/mol
LogP3.21
Rot. Bonds8

About 2-[4-[1-(pent-4-enylamino)ethyl]phenoxy]acetonitrile

2-[4-[1-(pent-4-enylamino)ethyl]phenoxy]acetonitrile (PubChem CID 113350674) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 2-[4-[1-(pent-4-enylamino)ethyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[1-(pent-4-enylamino)ethyl]phenoxy]acetonitrile
PubChem CID113350674
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name2-[4-[1-(pent-4-enylamino)ethyl]phenoxy]acetonitrile
SMILESC=CCCCNC(C)c1ccc(OCC#N)cc1
InChIInChI=1S/C15H20N2O/c1-3-4-5-11-17-13(2)14-6-8-15(9-7-14)18-12-10-16/h3,6-9,13,17H,1,4-5,11-12H2,2H3
InChIKeyNFFZWYGJBSCOFZ-UHFFFAOYSA-N
XLogP3.21
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-[1-(pent-4-enylamino)ethyl]phenoxy]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[1-(3-aminopropylamino)ethyl]phenoxy]acetonitrile
CID 55021387
2-[4-[1-(octylamino)ethyl]phenoxy]acetonitrile
CID 115566869
4-[1-[4-(cyanomethoxy)phenyl]ethylamino]butanoic acid
CID 60782816
2-[4-[1-(3-cyclopentylpropylamino)ethyl]phenoxy]acetonitrile
CID 103913730
N-[(1R)-1-(4-methoxyphenyl)ethyl]but-3-en-1-amine
CID 71661481
3-[1-[4-(2-methylpropoxy)phenyl]ethylamino]propanenitrile
CID 43207709
2-[4-[1-[[(1R)-1-pyridin-4-ylethyl]amino]ethyl]phenoxy]acetonitrile
CID 81395331
2-[4-[1-(2-thiomorpholin-4-ylethylamino)ethyl]phenoxy]acetonitrile
CID 103913742
2-[4-[1-(2-pyridin-3-ylethylamino)ethyl]phenoxy]acetonitrile
CID 60913069
2-[4-[1-(1-phenylethylamino)ethyl]phenoxy]acetonitrile
CID 43755916
3-ethenoxy-N-[1-[4-(2-methylpropoxy)phenyl]ethyl]propan-1-amine
CID 43102840
2-[4-[1-(1,3-thiazol-4-ylmethylamino)ethyl]phenoxy]acetonitrile
CID 63378738

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(pent-4-enylamino)ethyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[1-(pent-4-enylamino)ethyl]phenoxy]acetonitrile (CID 113350674) is 2-[4-[1-(pent-4-enylamino)ethyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[1-(pent-4-enylamino)ethyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[1-(pent-4-enylamino)ethyl]phenoxy]acetonitrile is C=CCCCNC(C)c1ccc(OCC#N)cc1.
What is the InChIKey of 2-[4-[1-(pent-4-enylamino)ethyl]phenoxy]acetonitrile?
The InChIKey is NFFZWYGJBSCOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-3-4-5-11-17-13(2)14-6-8-15(9-7-14)18-12-10-16/h3,6-9,13,17H,1,4-5,11-12H2,2H3.
What are the key properties of 2-[4-[1-(pent-4-enylamino)ethyl]phenoxy]acetonitrile?
2-[4-[1-(pent-4-enylamino)ethyl]phenoxy]acetonitrile has a molecular weight of 244.34 g/mol, XLogP of 3.21, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(pent-4-enylamino)ethyl]phenoxy]acetonitrile is sourced from PubChem (CID 113350674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).