3-[[3-(2-hydroxyethoxy)propylamino]methyl]benzonitrile

C13H18N2O2 — CID 103992538

IUPAC3-[[3-(2-hydroxyethoxy)propylamino]methyl]benzonitrile
SMILESN#Cc1cccc(CNCCCOCCO)c1
InChIInChI=1S/C13H18N2O2/c14-10-12-3-1-4-13(9-12)11-15-5-2-7-17-8-6-16/h1,3-4,9,15-16H,2,5-8,11H2
InChIKeyWHCINQVTSIAIQS-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.05
Rot. Bonds8

About 3-[[3-(2-hydroxyethoxy)propylamino]methyl]benzonitrile

3-[[3-(2-hydroxyethoxy)propylamino]methyl]benzonitrile (PubChem CID 103992538) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is 3-[[3-(2-hydroxyethoxy)propylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[3-(2-hydroxyethoxy)propylamino]methyl]benzonitrile
PubChem CID103992538
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name3-[[3-(2-hydroxyethoxy)propylamino]methyl]benzonitrile
SMILESN#Cc1cccc(CNCCCOCCO)c1
InChIInChI=1S/C13H18N2O2/c14-10-12-3-1-4-13(9-12)11-15-5-2-7-17-8-6-16/h1,3-4,9,15-16H,2,5-8,11H2
InChIKeyWHCINQVTSIAIQS-UHFFFAOYSA-N
XLogP1.05
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.05
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

3-[(3-butoxypropylamino)methyl]benzonitrile
CID 83303573
3-[(3-methoxypropylamino)methyl]benzonitrile
CID 28673378
3-[[3-(4-methylphenoxy)propylamino]methyl]benzonitrile
CID 119107049
3-[(2-aminoethylamino)methyl]benzonitrile
CID 60887559
3-[(2-phenoxyethylamino)methyl]benzonitrile
CID 54940215
3-[[3-(2-hydroxyethoxy)propylamino]methyl]benzamide
CID 103992655
3-[(4,4,4-trifluorobutylamino)methyl]benzonitrile
CID 79039914
3-[(4,4-dimethylpentylamino)methyl]benzonitrile
CID 113240115
3-[[2-(2-methylpropoxy)ethylamino]methyl]benzonitrile
CID 113224473
3-[(5,5,5-trifluoropentylamino)methyl]benzonitrile
CID 115491484
2-[2-[[3-(hydroxymethyl)phenyl]methylamino]ethoxy]ethanol
CID 107230613
3-[[3-[benzyl(methyl)amino]propylamino]methyl]benzonitrile
CID 43824534

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-hydroxyethoxy)propylamino]methyl]benzonitrile?
The IUPAC name of 3-[[3-(2-hydroxyethoxy)propylamino]methyl]benzonitrile (CID 103992538) is 3-[[3-(2-hydroxyethoxy)propylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[3-(2-hydroxyethoxy)propylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[3-(2-hydroxyethoxy)propylamino]methyl]benzonitrile is N#Cc1cccc(CNCCCOCCO)c1.
What is the InChIKey of 3-[[3-(2-hydroxyethoxy)propylamino]methyl]benzonitrile?
The InChIKey is WHCINQVTSIAIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c14-10-12-3-1-4-13(9-12)11-15-5-2-7-17-8-6-16/h1,3-4,9,15-16H,2,5-8,11H2.
What are the key properties of 3-[[3-(2-hydroxyethoxy)propylamino]methyl]benzonitrile?
3-[[3-(2-hydroxyethoxy)propylamino]methyl]benzonitrile has a molecular weight of 234.30 g/mol, XLogP of 1.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-hydroxyethoxy)propylamino]methyl]benzonitrile is sourced from PubChem (CID 103992538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).