2-amino-3-[ethyl(2-methoxyethyl)amino]benzonitrile

C12H17N3O — CID 104716449

IUPAC2-amino-3-[ethyl(2-methoxyethyl)amino]benzonitrile
SMILESCCN(CCOC)c1cccc(C#N)c1N
InChIInChI=1S/C12H17N3O/c1-3-15(7-8-16-2)11-6-4-5-10(9-13)12(11)14/h4-6H,3,7-8,14H2,1-2H3
InChIKeyMSOOHINKFQPMSZ-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.61
Rot. Bonds5

About 2-amino-3-[ethyl(2-methoxyethyl)amino]benzonitrile

2-amino-3-[ethyl(2-methoxyethyl)amino]benzonitrile (PubChem CID 104716449) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 2-amino-3-[ethyl(2-methoxyethyl)amino]benzonitrile.

Molecular Properties

Compound Name2-amino-3-[ethyl(2-methoxyethyl)amino]benzonitrile
PubChem CID104716449
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name2-amino-3-[ethyl(2-methoxyethyl)amino]benzonitrile
SMILESCCN(CCOC)c1cccc(C#N)c1N
InChIInChI=1S/C12H17N3O/c1-3-15(7-8-16-2)11-6-4-5-10(9-13)12(11)14/h4-6H,3,7-8,14H2,1-2H3
InChIKeyMSOOHINKFQPMSZ-UHFFFAOYSA-N
XLogP1.61
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.61
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

2-amino-3-[ethyl(2-hydroxyethyl)amino]benzonitrile
CID 104716390
3-[2-amino-3-fluoro-N-(2-methoxyethyl)anilino]propanenitrile
CID 63285622
2-[2-methoxyethyl(prop-2-enyl)amino]benzonitrile
CID 103339020
2-[ethyl(propyl)amino]benzonitrile
CID 43268868
2-chloro-N-ethyl-N-(2-methoxyethyl)aniline
CID 139729852
2-amino-3-[butan-2-yl(methyl)amino]benzonitrile
CID 104716290
3-[2-amino-N-(2-methoxyethyl)-3-methylsulfonylanilino]propanenitrile
CID 82003469
4-[ethyl(2-methoxyethyl)amino]-3-fluorobenzonitrile
CID 61447013
3-N-ethyl-3-N-(2-methoxyethyl)benzene-1,3-diamine
CID 61444424
2-amino-3-(N-ethyl-3-methylanilino)benzonitrile
CID 104716397
5-amino-2-[2-ethoxyethyl(ethyl)amino]benzonitrile
CID 63695956
5-[ethyl(2-methoxyethyl)amino]pyridine-2-carbonitrile
CID 79838651

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[ethyl(2-methoxyethyl)amino]benzonitrile?
The IUPAC name of 2-amino-3-[ethyl(2-methoxyethyl)amino]benzonitrile (CID 104716449) is 2-amino-3-[ethyl(2-methoxyethyl)amino]benzonitrile.
What is the SMILES notation for 2-amino-3-[ethyl(2-methoxyethyl)amino]benzonitrile?
The canonical SMILES for 2-amino-3-[ethyl(2-methoxyethyl)amino]benzonitrile is CCN(CCOC)c1cccc(C#N)c1N.
What is the InChIKey of 2-amino-3-[ethyl(2-methoxyethyl)amino]benzonitrile?
The InChIKey is MSOOHINKFQPMSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-3-15(7-8-16-2)11-6-4-5-10(9-13)12(11)14/h4-6H,3,7-8,14H2,1-2H3.
What are the key properties of 2-amino-3-[ethyl(2-methoxyethyl)amino]benzonitrile?
2-amino-3-[ethyl(2-methoxyethyl)amino]benzonitrile has a molecular weight of 219.29 g/mol, XLogP of 1.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[ethyl(2-methoxyethyl)amino]benzonitrile is sourced from PubChem (CID 104716449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).