3-(3-ethoxypropylamino)benzene-1,2-dicarbonitrile

C13H15N3O — CID 58445511

IUPAC3-(3-ethoxypropylamino)benzene-1,2-dicarbonitrile
SMILESCCOCCCNc1cccc(C#N)c1C#N
InChIInChI=1S/C13H15N3O/c1-2-17-8-4-7-16-13-6-3-5-11(9-14)12(13)10-15/h3,5-6,16H,2,4,7-8H2,1H3
InChIKeyWVDZWMCCPVEIFL-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.27
Rot. Bonds6

About 3-(3-ethoxypropylamino)benzene-1,2-dicarbonitrile

3-(3-ethoxypropylamino)benzene-1,2-dicarbonitrile (PubChem CID 58445511) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-(3-ethoxypropylamino)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name3-(3-ethoxypropylamino)benzene-1,2-dicarbonitrile
PubChem CID58445511
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name3-(3-ethoxypropylamino)benzene-1,2-dicarbonitrile
SMILESCCOCCCNc1cccc(C#N)c1C#N
InChIInChI=1S/C13H15N3O/c1-2-17-8-4-7-16-13-6-3-5-11(9-14)12(13)10-15/h3,5-6,16H,2,4,7-8H2,1H3
InChIKeyWVDZWMCCPVEIFL-UHFFFAOYSA-N
XLogP2.27
TPSA68.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-ethoxypropylamino)-3-methylbenzonitrile
CID 107106379
4-bromo-2-(3-ethoxypropylamino)benzonitrile
CID 114901360
4-(3-ethoxypropylamino)-2,6-dimethylpyridine-3-carbonitrile
CID 81061309
2-amino-3-[3-(2-hydroxyethoxy)propylamino]benzonitrile
CID 106308832
N-(3-ethoxypropyl)-2-iodoaniline
CID 65175161
N-(3-ethoxypropyl)-2-methoxyaniline
CID 65176309
2-fluoro-6-(octylamino)benzonitrile
CID 43580179
2-amino-6-(butylamino)benzonitrile
CID 12715720
4-(3-ethoxypropylamino)-3-methoxybenzonitrile
CID 104848581
2-(dodecylamino)benzonitrile
CID 63488308
2-methyl-6-(octylamino)benzonitrile
CID 107803295
2-(2-ethoxyethylamino)-3-methoxybenzonitrile
CID 107467427

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxypropylamino)benzene-1,2-dicarbonitrile?
The IUPAC name of 3-(3-ethoxypropylamino)benzene-1,2-dicarbonitrile (CID 58445511) is 3-(3-ethoxypropylamino)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 3-(3-ethoxypropylamino)benzene-1,2-dicarbonitrile?
The canonical SMILES for 3-(3-ethoxypropylamino)benzene-1,2-dicarbonitrile is CCOCCCNc1cccc(C#N)c1C#N.
What is the InChIKey of 3-(3-ethoxypropylamino)benzene-1,2-dicarbonitrile?
The InChIKey is WVDZWMCCPVEIFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c1-2-17-8-4-7-16-13-6-3-5-11(9-14)12(13)10-15/h3,5-6,16H,2,4,7-8H2,1H3.
What are the key properties of 3-(3-ethoxypropylamino)benzene-1,2-dicarbonitrile?
3-(3-ethoxypropylamino)benzene-1,2-dicarbonitrile has a molecular weight of 229.28 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxypropylamino)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 58445511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).