3-[(3-amino-4-hydroxyphenyl)methyl-(2-methoxyethyl)amino]propanenitrile

C13H19N3O2 — CID 63284896

IUPAC3-[(3-amino-4-hydroxyphenyl)methyl-(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)Cc1ccc(O)c(N)c1
InChIInChI=1S/C13H19N3O2/c1-18-8-7-16(6-2-5-14)10-11-3-4-13(17)12(15)9-11/h3-4,9,17H,2,6-8,10,15H2,1H3
InChIKeyWPRHNXILJPSGAX-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.34
Rot. Bonds7

About 3-[(3-amino-4-hydroxyphenyl)methyl-(2-methoxyethyl)amino]propanenitrile

3-[(3-amino-4-hydroxyphenyl)methyl-(2-methoxyethyl)amino]propanenitrile (PubChem CID 63284896) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-[(3-amino-4-hydroxyphenyl)methyl-(2-methoxyethyl)amino]propanenitrile.

Molecular Properties

Compound Name3-[(3-amino-4-hydroxyphenyl)methyl-(2-methoxyethyl)amino]propanenitrile
PubChem CID63284896
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name3-[(3-amino-4-hydroxyphenyl)methyl-(2-methoxyethyl)amino]propanenitrile
SMILESCOCCN(CCC#N)Cc1ccc(O)c(N)c1
InChIInChI=1S/C13H19N3O2/c1-18-8-7-16(6-2-5-14)10-11-3-4-13(17)12(15)9-11/h3-4,9,17H,2,6-8,10,15H2,1H3
InChIKeyWPRHNXILJPSGAX-UHFFFAOYSA-N
XLogP1.34
TPSA82.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-cyanoethyl(2-methoxyethyl)amino]methyl]-2-methoxybenzonitrile
CID 106787949
2-[4-[[2-cyanoethyl(2-methoxyethyl)amino]methyl]phenyl]acetic acid
CID 105346010
3-[(3-amino-5-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 112646163
3-[(2-amino-4-chlorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 63284421
3-[(2,6-dichloro-4-pyridinyl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 71986659
3-[(2-amino-6-fluorophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 63330764
4-[[ethyl(2-methoxyethyl)amino]methyl]-2-fluorophenol
CID 107694004
3-[(3-chloro-4-hydroxyphenyl)methyl-hexylamino]propanenitrile
CID 142099016
3-[[2-(3-aminophenyl)-2-hydroxyethyl]-(2-methoxyethyl)amino]propanenitrile
CID 63284375
2-amino-4-[[bis(2-methylpropyl)amino]methyl]phenol
CID 43587541
3-[2-methoxyethyl(2-phenylethyl)amino]propanenitrile
CID 62050074
4-amino-N-(2-cyanoethyl)-3-hydroxy-N-(2-methoxyethyl)benzamide
CID 107075274

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-4-hydroxyphenyl)methyl-(2-methoxyethyl)amino]propanenitrile?
The IUPAC name of 3-[(3-amino-4-hydroxyphenyl)methyl-(2-methoxyethyl)amino]propanenitrile (CID 63284896) is 3-[(3-amino-4-hydroxyphenyl)methyl-(2-methoxyethyl)amino]propanenitrile.
What is the SMILES notation for 3-[(3-amino-4-hydroxyphenyl)methyl-(2-methoxyethyl)amino]propanenitrile?
The canonical SMILES for 3-[(3-amino-4-hydroxyphenyl)methyl-(2-methoxyethyl)amino]propanenitrile is COCCN(CCC#N)Cc1ccc(O)c(N)c1.
What is the InChIKey of 3-[(3-amino-4-hydroxyphenyl)methyl-(2-methoxyethyl)amino]propanenitrile?
The InChIKey is WPRHNXILJPSGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-18-8-7-16(6-2-5-14)10-11-3-4-13(17)12(15)9-11/h3-4,9,17H,2,6-8,10,15H2,1H3.
What are the key properties of 3-[(3-amino-4-hydroxyphenyl)methyl-(2-methoxyethyl)amino]propanenitrile?
3-[(3-amino-4-hydroxyphenyl)methyl-(2-methoxyethyl)amino]propanenitrile has a molecular weight of 249.31 g/mol, XLogP of 1.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-4-hydroxyphenyl)methyl-(2-methoxyethyl)amino]propanenitrile is sourced from PubChem (CID 63284896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).