3-[[2-(2-aminophenoxy)ethyl-methylamino]methyl]benzonitrile

C17H19N3O — CID 62971110

IUPAC3-[[2-(2-aminophenoxy)ethyl-methylamino]methyl]benzonitrile
SMILESCN(CCOc1ccccc1N)Cc1cccc(C#N)c1
InChIInChI=1S/C17H19N3O/c1-20(13-15-6-4-5-14(11-15)12-18)9-10-21-17-8-3-2-7-16(17)19/h2-8,11H,9-10,13,19H2,1H3
InChIKeyBGDXXZRITKOQPF-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.65
Rot. Bonds6

About 3-[[2-(2-aminophenoxy)ethyl-methylamino]methyl]benzonitrile

3-[[2-(2-aminophenoxy)ethyl-methylamino]methyl]benzonitrile (PubChem CID 62971110) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-[[2-(2-aminophenoxy)ethyl-methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-(2-aminophenoxy)ethyl-methylamino]methyl]benzonitrile
PubChem CID62971110
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name3-[[2-(2-aminophenoxy)ethyl-methylamino]methyl]benzonitrile
SMILESCN(CCOc1ccccc1N)Cc1cccc(C#N)c1
InChIInChI=1S/C17H19N3O/c1-20(13-15-6-4-5-14(11-15)12-18)9-10-21-17-8-3-2-7-16(17)19/h2-8,11H,9-10,13,19H2,1H3
InChIKeyBGDXXZRITKOQPF-UHFFFAOYSA-N
XLogP2.65
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.65
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-[[methyl(2-phenoxyethyl)amino]methyl]benzonitrile
CID 60641547
3-[[2-(2,5-dichlorophenoxy)ethyl-methylamino]methyl]benzonitrile
CID 112820101
3-[[methyl(2-phenylethyl)amino]methyl]benzonitrile
CID 5253461
3-[[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylamino]methyl]benzonitrile
CID 104563017
4-[2-[benzyl(methyl)amino]ethoxy]-3-[(dimethylamino)methyl]benzonitrile
CID 18933650
3-[[methyl-[3-(2-phenylethoxy)propyl]amino]methyl]benzonitrile
CID 87013174
3-[[methyl(pentyl)amino]methyl]benzonitrile
CID 43294880
3-[[3-(2-methoxyethoxy)propyl-methylamino]methyl]benzonitrile
CID 103409783
3-[(4-amino-3-ethoxy-N-methylanilino)methyl]benzonitrile
CID 63675919
3-[2-[methyl(pyridin-3-ylmethyl)amino]ethoxy]benzonitrile
CID 43563424
3-amino-4-[2-(dimethylamino)ethoxy]benzonitrile
CID 61103813
3-[(3-amino-2-methylphenoxy)methyl]benzonitrile
CID 43381829

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-aminophenoxy)ethyl-methylamino]methyl]benzonitrile?
The IUPAC name of 3-[[2-(2-aminophenoxy)ethyl-methylamino]methyl]benzonitrile (CID 62971110) is 3-[[2-(2-aminophenoxy)ethyl-methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-[[2-(2-aminophenoxy)ethyl-methylamino]methyl]benzonitrile?
The canonical SMILES for 3-[[2-(2-aminophenoxy)ethyl-methylamino]methyl]benzonitrile is CN(CCOc1ccccc1N)Cc1cccc(C#N)c1.
What is the InChIKey of 3-[[2-(2-aminophenoxy)ethyl-methylamino]methyl]benzonitrile?
The InChIKey is BGDXXZRITKOQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O/c1-20(13-15-6-4-5-14(11-15)12-18)9-10-21-17-8-3-2-7-16(17)19/h2-8,11H,9-10,13,19H2,1H3.
What are the key properties of 3-[[2-(2-aminophenoxy)ethyl-methylamino]methyl]benzonitrile?
3-[[2-(2-aminophenoxy)ethyl-methylamino]methyl]benzonitrile has a molecular weight of 281.36 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-aminophenoxy)ethyl-methylamino]methyl]benzonitrile is sourced from PubChem (CID 62971110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).