2-[4-[1-(3-aminopropylamino)ethyl]phenoxy]acetonitrile

C13H19N3O — CID 55021387

IUPAC2-[4-[1-(3-aminopropylamino)ethyl]phenoxy]acetonitrile
SMILESCC(NCCCN)c1ccc(OCC#N)cc1
InChIInChI=1S/C13H19N3O/c1-11(16-9-2-7-14)12-3-5-13(6-4-12)17-10-8-15/h3-6,11,16H,2,7,9-10,14H2,1H3
InChIKeyYLWQZGSMYCWMDO-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.59
Rot. Bonds7

About 2-[4-[1-(3-aminopropylamino)ethyl]phenoxy]acetonitrile

2-[4-[1-(3-aminopropylamino)ethyl]phenoxy]acetonitrile (PubChem CID 55021387) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 2-[4-[1-(3-aminopropylamino)ethyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[1-(3-aminopropylamino)ethyl]phenoxy]acetonitrile
PubChem CID55021387
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name2-[4-[1-(3-aminopropylamino)ethyl]phenoxy]acetonitrile
SMILESCC(NCCCN)c1ccc(OCC#N)cc1
InChIInChI=1S/C13H19N3O/c1-11(16-9-2-7-14)12-3-5-13(6-4-12)17-10-8-15/h3-6,11,16H,2,7,9-10,14H2,1H3
InChIKeyYLWQZGSMYCWMDO-UHFFFAOYSA-N
XLogP1.59
TPSA71.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[1-(octylamino)ethyl]phenoxy]acetonitrile
CID 115566869
2-[4-[1-(pent-4-enylamino)ethyl]phenoxy]acetonitrile
CID 113350674
4-[1-[4-(cyanomethoxy)phenyl]ethylamino]butanoic acid
CID 60782816
2-[4-[1-(3-cyclopentylpropylamino)ethyl]phenoxy]acetonitrile
CID 103913730
2-[4-[1-[[(1R)-1-pyridin-4-ylethyl]amino]ethyl]phenoxy]acetonitrile
CID 81395331
N'-[1-(4-chlorophenyl)ethyl]propane-1,3-diamine
CID 60889323
2-[4-[1-(2-pyridin-3-ylethylamino)ethyl]phenoxy]acetonitrile
CID 60913069
2-[4-[1-(2-thiomorpholin-4-ylethylamino)ethyl]phenoxy]acetonitrile
CID 103913742
2-[4-[1-(1-phenylethylamino)ethyl]phenoxy]acetonitrile
CID 43755916
2-[4-[1-(1,3-thiazol-4-ylmethylamino)ethyl]phenoxy]acetonitrile
CID 63378738
2-[4-[1-[(5-methylpyrazin-2-yl)methylamino]ethyl]phenoxy]acetonitrile
CID 62847896
4-[1-(3-aminopropylamino)ethyl]phenol
CID 60889322

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(3-aminopropylamino)ethyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[1-(3-aminopropylamino)ethyl]phenoxy]acetonitrile (CID 55021387) is 2-[4-[1-(3-aminopropylamino)ethyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[1-(3-aminopropylamino)ethyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[1-(3-aminopropylamino)ethyl]phenoxy]acetonitrile is CC(NCCCN)c1ccc(OCC#N)cc1.
What is the InChIKey of 2-[4-[1-(3-aminopropylamino)ethyl]phenoxy]acetonitrile?
The InChIKey is YLWQZGSMYCWMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-11(16-9-2-7-14)12-3-5-13(6-4-12)17-10-8-15/h3-6,11,16H,2,7,9-10,14H2,1H3.
What are the key properties of 2-[4-[1-(3-aminopropylamino)ethyl]phenoxy]acetonitrile?
2-[4-[1-(3-aminopropylamino)ethyl]phenoxy]acetonitrile has a molecular weight of 233.31 g/mol, XLogP of 1.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(3-aminopropylamino)ethyl]phenoxy]acetonitrile is sourced from PubChem (CID 55021387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).