2-[2-(2-aminophenoxy)ethyl-(cyanomethyl)amino]acetonitrile

C12H14N4O — CID 43365602

IUPAC2-[2-(2-aminophenoxy)ethyl-(cyanomethyl)amino]acetonitrile
SMILESN#CCN(CC#N)CCOc1ccccc1N
InChIInChI=1S/C12H14N4O/c13-5-7-16(8-6-14)9-10-17-12-4-2-1-3-11(12)15/h1-4H,7-10,15H2
InChIKeyGSJZIBMHALQKOT-UHFFFAOYSA-N
MW230.27 g/mol
LogP1.00
Rot. Bonds6

About 2-[2-(2-aminophenoxy)ethyl-(cyanomethyl)amino]acetonitrile

2-[2-(2-aminophenoxy)ethyl-(cyanomethyl)amino]acetonitrile (PubChem CID 43365602) has the molecular formula C12H14N4O and a molecular weight of 230.27 g/mol. Its IUPAC name is 2-[2-(2-aminophenoxy)ethyl-(cyanomethyl)amino]acetonitrile.

Molecular Properties

Compound Name2-[2-(2-aminophenoxy)ethyl-(cyanomethyl)amino]acetonitrile
PubChem CID43365602
Molecular FormulaC12H14N4O
Molecular Weight230.27 g/mol
Exact Mass230.12
IUPAC Name2-[2-(2-aminophenoxy)ethyl-(cyanomethyl)amino]acetonitrile
SMILESN#CCN(CC#N)CCOc1ccccc1N
InChIInChI=1S/C12H14N4O/c13-5-7-16(8-6-14)9-10-17-12-4-2-1-3-11(12)15/h1-4H,7-10,15H2
InChIKeyGSJZIBMHALQKOT-UHFFFAOYSA-N
XLogP1.00
TPSA86.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-(2-aminophenoxy)ethyl-(cyanomethyl)amino]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[bis(cyanomethyl)amino]ethoxy]benzoic acid
CID 43532580
2-[2-[bis(3-methylbutyl)amino]ethoxy]aniline
CID 107869353
2-[1-[(2-aminophenoxy)methyl]cyclopropyl]acetonitrile
CID 65482283
3-(2-aminophenoxy)-N,N-bis(2-cyanoethyl)propanamide
CID 61116679
2-[2-[2-[2-(2-aminophenoxy)ethoxy]ethoxy]ethoxy]aniline
CID 666143
2-[3-[3-(2-aminophenoxy)propoxy]propoxy]aniline
CID 102305462
3-[[2-(2-aminophenoxy)ethyl-methylamino]methyl]benzonitrile
CID 62971110
2-[3-[methoxy(methyl)amino]propoxy]aniline
CID 43627567
2-[2-[bis(2-hydroxyethyl)amino]ethoxy]benzonitrile
CID 61234483
2-[2-(N,4-dimethylanilino)ethoxy]aniline
CID 55134719
2-[2-[methyl(2,2,2-trifluoroethyl)amino]ethoxy]aniline
CID 60892311
(2-aminophenoxy)methanol
CID 22976615

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-aminophenoxy)ethyl-(cyanomethyl)amino]acetonitrile?
The IUPAC name of 2-[2-(2-aminophenoxy)ethyl-(cyanomethyl)amino]acetonitrile (CID 43365602) is 2-[2-(2-aminophenoxy)ethyl-(cyanomethyl)amino]acetonitrile.
What is the SMILES notation for 2-[2-(2-aminophenoxy)ethyl-(cyanomethyl)amino]acetonitrile?
The canonical SMILES for 2-[2-(2-aminophenoxy)ethyl-(cyanomethyl)amino]acetonitrile is N#CCN(CC#N)CCOc1ccccc1N.
What is the InChIKey of 2-[2-(2-aminophenoxy)ethyl-(cyanomethyl)amino]acetonitrile?
The InChIKey is GSJZIBMHALQKOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O/c13-5-7-16(8-6-14)9-10-17-12-4-2-1-3-11(12)15/h1-4H,7-10,15H2.
What are the key properties of 2-[2-(2-aminophenoxy)ethyl-(cyanomethyl)amino]acetonitrile?
2-[2-(2-aminophenoxy)ethyl-(cyanomethyl)amino]acetonitrile has a molecular weight of 230.27 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-aminophenoxy)ethyl-(cyanomethyl)amino]acetonitrile is sourced from PubChem (CID 43365602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).