3-[[2-(2-aminophenyl)-2-hydroxyethyl]-ethylamino]propanenitrile

C13H19N3O — CID 62266148

IUPAC3-[[2-(2-aminophenyl)-2-hydroxyethyl]-ethylamino]propanenitrile
SMILESCCN(CCC#N)CC(O)c1ccccc1N
InChIInChI=1S/C13H19N3O/c1-2-16(9-5-8-14)10-13(17)11-6-3-4-7-12(11)15/h3-4,6-7,13,17H,2,5,9-10,15H2,1H3
InChIKeyKGIDSFQMHVFHOS-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.54
Rot. Bonds6

About 3-[[2-(2-aminophenyl)-2-hydroxyethyl]-ethylamino]propanenitrile

3-[[2-(2-aminophenyl)-2-hydroxyethyl]-ethylamino]propanenitrile (PubChem CID 62266148) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 3-[[2-(2-aminophenyl)-2-hydroxyethyl]-ethylamino]propanenitrile.

Molecular Properties

Compound Name3-[[2-(2-aminophenyl)-2-hydroxyethyl]-ethylamino]propanenitrile
PubChem CID62266148
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name3-[[2-(2-aminophenyl)-2-hydroxyethyl]-ethylamino]propanenitrile
SMILESCCN(CCC#N)CC(O)c1ccccc1N
InChIInChI=1S/C13H19N3O/c1-2-16(9-5-8-14)10-13(17)11-6-3-4-7-12(11)15/h3-4,6-7,13,17H,2,5,9-10,15H2,1H3
InChIKeyKGIDSFQMHVFHOS-UHFFFAOYSA-N
XLogP1.54
TPSA73.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-aminophenyl)-2-[3-(diethylamino)propyl-ethylamino]ethanol
CID 102991607
1-(2-aminophenyl)-2-[ethyl(2-hydroxyethyl)amino]ethanol
CID 62266300
3-[[2-(2-chlorophenyl)-2-hydroxyethyl]-ethylamino]propanenitrile
CID 111634689
1-(2-aminophenyl)-2-[butyl(ethyl)amino]ethanol
CID 62264739
1-(2-aminophenyl)-2-[bis(2-methoxyethyl)amino]ethanol
CID 62264582
1-(2-aminophenyl)-3-[butyl(ethyl)amino]propan-1-ol
CID 82071642
1-(2-aminophenyl)-2-[2-methoxyethyl(2-methylpropyl)amino]ethanol
CID 62265978
3-[ethyl-[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]propanenitrile
CID 111634222
1-(2-aminophenyl)-3-(dibutylamino)propan-1-ol
CID 82071441
1-(2-aminophenyl)-3-[ethyl(2-pyridin-4-ylethyl)amino]propan-1-ol
CID 82071464
3-[ethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]propanenitrile
CID 63900827
3-[2-[(1S)-1-aminopropyl]-N-(2-methylpropyl)anilino]propanenitrile
CID 103958768

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-aminophenyl)-2-hydroxyethyl]-ethylamino]propanenitrile?
The IUPAC name of 3-[[2-(2-aminophenyl)-2-hydroxyethyl]-ethylamino]propanenitrile (CID 62266148) is 3-[[2-(2-aminophenyl)-2-hydroxyethyl]-ethylamino]propanenitrile.
What is the SMILES notation for 3-[[2-(2-aminophenyl)-2-hydroxyethyl]-ethylamino]propanenitrile?
The canonical SMILES for 3-[[2-(2-aminophenyl)-2-hydroxyethyl]-ethylamino]propanenitrile is CCN(CCC#N)CC(O)c1ccccc1N.
What is the InChIKey of 3-[[2-(2-aminophenyl)-2-hydroxyethyl]-ethylamino]propanenitrile?
The InChIKey is KGIDSFQMHVFHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-2-16(9-5-8-14)10-13(17)11-6-3-4-7-12(11)15/h3-4,6-7,13,17H,2,5,9-10,15H2,1H3.
What are the key properties of 3-[[2-(2-aminophenyl)-2-hydroxyethyl]-ethylamino]propanenitrile?
3-[[2-(2-aminophenyl)-2-hydroxyethyl]-ethylamino]propanenitrile has a molecular weight of 233.31 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-aminophenyl)-2-hydroxyethyl]-ethylamino]propanenitrile is sourced from PubChem (CID 62266148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).