3-[3-amino-N-(2-methoxyethyl)-4-methylanilino]propanenitrile

C13H19N3O — CID 63285271

IUPAC3-[3-amino-N-(2-methoxyethyl)-4-methylanilino]propanenitrile
SMILESCOCCN(CCC#N)c1ccc(C)c(N)c1
InChIInChI=1S/C13H19N3O/c1-11-4-5-12(10-13(11)15)16(7-3-6-14)8-9-17-2/h4-5,10H,3,7-9,15H2,1-2H3
InChIKeyRREJSBLNSNJTOF-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.94
Rot. Bonds6

About 3-[3-amino-N-(2-methoxyethyl)-4-methylanilino]propanenitrile

3-[3-amino-N-(2-methoxyethyl)-4-methylanilino]propanenitrile (PubChem CID 63285271) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 3-[3-amino-N-(2-methoxyethyl)-4-methylanilino]propanenitrile.

Molecular Properties

Compound Name3-[3-amino-N-(2-methoxyethyl)-4-methylanilino]propanenitrile
PubChem CID63285271
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name3-[3-amino-N-(2-methoxyethyl)-4-methylanilino]propanenitrile
SMILESCOCCN(CCC#N)c1ccc(C)c(N)c1
InChIInChI=1S/C13H19N3O/c1-11-4-5-12(10-13(11)15)16(7-3-6-14)8-9-17-2/h4-5,10H,3,7-9,15H2,1-2H3
InChIKeyRREJSBLNSNJTOF-UHFFFAOYSA-N
XLogP1.94
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(1R)-1-aminoethyl]-N-(2-methoxyethyl)anilino]propanenitrile
CID 55191198
3-[2-methoxyethyl(pyridin-4-yl)amino]propanenitrile
CID 55218453
3-[6-amino-2,3-difluoro-N-(2-methoxyethyl)anilino]propanenitrile
CID 63285147
1-N-(2-methoxyethyl)-4-methyl-1-N-propan-2-ylbenzene-1,3-diamine
CID 82948626
2-[2-amino-5-[2-methoxyethyl(3-methoxypropyl)amino]phenyl]acetonitrile
CID 102624100
3-[2-amino-3-fluoro-N-(2-methoxyethyl)anilino]propanenitrile
CID 63285622
3-[3-amino-5-ethoxy-N-(2-methoxyethyl)anilino]propanenitrile
CID 80734657
3-amino-N-(2-cyanoethyl)-N-(2-methoxyethyl)-2,6-dimethylbenzenesulfonamide
CID 63287518
3-[(2-amino-5-methylpyrimidin-4-yl)-(2-methoxyethyl)amino]propanenitrile
CID 80830637
1-[2-amino-4-[bis(2-methoxyethyl)amino]phenyl]ethanone
CID 104528435
4-N-(2-methoxyethyl)-2-methyl-4-N-(2-methylpropyl)benzene-1,4-diamine
CID 54987138
4-[bis(2-methoxyethyl)amino]benzonitrile
CID 60754027

Frequently Asked Questions

What is the IUPAC name of 3-[3-amino-N-(2-methoxyethyl)-4-methylanilino]propanenitrile?
The IUPAC name of 3-[3-amino-N-(2-methoxyethyl)-4-methylanilino]propanenitrile (CID 63285271) is 3-[3-amino-N-(2-methoxyethyl)-4-methylanilino]propanenitrile.
What is the SMILES notation for 3-[3-amino-N-(2-methoxyethyl)-4-methylanilino]propanenitrile?
The canonical SMILES for 3-[3-amino-N-(2-methoxyethyl)-4-methylanilino]propanenitrile is COCCN(CCC#N)c1ccc(C)c(N)c1.
What is the InChIKey of 3-[3-amino-N-(2-methoxyethyl)-4-methylanilino]propanenitrile?
The InChIKey is RREJSBLNSNJTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-11-4-5-12(10-13(11)15)16(7-3-6-14)8-9-17-2/h4-5,10H,3,7-9,15H2,1-2H3.
What are the key properties of 3-[3-amino-N-(2-methoxyethyl)-4-methylanilino]propanenitrile?
3-[3-amino-N-(2-methoxyethyl)-4-methylanilino]propanenitrile has a molecular weight of 233.31 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-N-(2-methoxyethyl)-4-methylanilino]propanenitrile is sourced from PubChem (CID 63285271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).