3-[[2-(4-aminophenyl)-2-hydroxyethyl]-methylamino]propanenitrile

C12H17N3O — CID 62265917

IUPAC3-[[2-(4-aminophenyl)-2-hydroxyethyl]-methylamino]propanenitrile
SMILESCN(CCC#N)CC(O)c1ccc(N)cc1
InChIInChI=1S/C12H17N3O/c1-15(8-2-7-13)9-12(16)10-3-5-11(14)6-4-10/h3-6,12,16H,2,8-9,14H2,1H3
InChIKeyGUDXJOFBURBCSP-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.15
Rot. Bonds5

About 3-[[2-(4-aminophenyl)-2-hydroxyethyl]-methylamino]propanenitrile

3-[[2-(4-aminophenyl)-2-hydroxyethyl]-methylamino]propanenitrile (PubChem CID 62265917) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 3-[[2-(4-aminophenyl)-2-hydroxyethyl]-methylamino]propanenitrile.

Molecular Properties

Compound Name3-[[2-(4-aminophenyl)-2-hydroxyethyl]-methylamino]propanenitrile
PubChem CID62265917
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name3-[[2-(4-aminophenyl)-2-hydroxyethyl]-methylamino]propanenitrile
SMILESCN(CCC#N)CC(O)c1ccc(N)cc1
InChIInChI=1S/C12H17N3O/c1-15(8-2-7-13)9-12(16)10-3-5-11(14)6-4-10/h3-6,12,16H,2,8-9,14H2,1H3
InChIKeyGUDXJOFBURBCSP-UHFFFAOYSA-N
XLogP1.15
TPSA73.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.15
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

4-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]benzonitrile
CID 60961038
1-(4-aminophenyl)-2-[methyl(pentan-3-yl)amino]ethanol
CID 62265577
3-[[3-(3-aminophenoxy)-2-hydroxypropyl]-methylamino]propanenitrile
CID 43364541
3-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanenitrile
CID 43084546
3-[[2-(4-fluorophenyl)-2-hydroxyethyl]-(3-methylbutyl)amino]propanenitrile
CID 111496675
1-(4-aminophenyl)-2-[furan-2-ylmethyl(methyl)amino]ethanol
CID 62264881
1-(4-aminophenyl)-2-[cyclopropylmethyl(propyl)amino]ethanol
CID 55055537
2-[2-(dimethylamino)ethyl-methylamino]-1-(4-methylphenyl)ethanol
CID 63701341
1-(4-aminophenyl)-2-[methyl(4-methylpentan-2-yl)amino]ethanol
CID 55055823
1-(4-aminophenyl)-2-[propan-2-yl(propyl)amino]ethanol
CID 62266967
3-[[2-(3-aminophenyl)-2-hydroxyethyl]-(2-methoxyethyl)amino]propanenitrile
CID 63284375
3-[ethyl-[2-hydroxy-2-(4-methylsulfonylphenyl)ethyl]amino]propanenitrile
CID 111634222

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-aminophenyl)-2-hydroxyethyl]-methylamino]propanenitrile?
The IUPAC name of 3-[[2-(4-aminophenyl)-2-hydroxyethyl]-methylamino]propanenitrile (CID 62265917) is 3-[[2-(4-aminophenyl)-2-hydroxyethyl]-methylamino]propanenitrile.
What is the SMILES notation for 3-[[2-(4-aminophenyl)-2-hydroxyethyl]-methylamino]propanenitrile?
The canonical SMILES for 3-[[2-(4-aminophenyl)-2-hydroxyethyl]-methylamino]propanenitrile is CN(CCC#N)CC(O)c1ccc(N)cc1.
What is the InChIKey of 3-[[2-(4-aminophenyl)-2-hydroxyethyl]-methylamino]propanenitrile?
The InChIKey is GUDXJOFBURBCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-15(8-2-7-13)9-12(16)10-3-5-11(14)6-4-10/h3-6,12,16H,2,8-9,14H2,1H3.
What are the key properties of 3-[[2-(4-aminophenyl)-2-hydroxyethyl]-methylamino]propanenitrile?
3-[[2-(4-aminophenyl)-2-hydroxyethyl]-methylamino]propanenitrile has a molecular weight of 219.29 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-aminophenyl)-2-hydroxyethyl]-methylamino]propanenitrile is sourced from PubChem (CID 62265917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).