5-amino-2-[2-ethoxyethyl(ethyl)amino]benzonitrile

C13H19N3O — CID 63695956

IUPAC5-amino-2-[2-ethoxyethyl(ethyl)amino]benzonitrile
SMILESCCOCCN(CC)c1ccc(N)cc1C#N
InChIInChI=1S/C13H19N3O/c1-3-16(7-8-17-4-2)13-6-5-12(15)9-11(13)10-14/h5-6,9H,3-4,7-8,15H2,1-2H3
InChIKeyPEUKPSRLSDNGHE-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.00
Rot. Bonds6

About 5-amino-2-[2-ethoxyethyl(ethyl)amino]benzonitrile

5-amino-2-[2-ethoxyethyl(ethyl)amino]benzonitrile (PubChem CID 63695956) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 5-amino-2-[2-ethoxyethyl(ethyl)amino]benzonitrile.

Molecular Properties

Compound Name5-amino-2-[2-ethoxyethyl(ethyl)amino]benzonitrile
PubChem CID63695956
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name5-amino-2-[2-ethoxyethyl(ethyl)amino]benzonitrile
SMILESCCOCCN(CC)c1ccc(N)cc1C#N
InChIInChI=1S/C13H19N3O/c1-3-16(7-8-17-4-2)13-6-5-12(15)9-11(13)10-14/h5-6,9H,3-4,7-8,15H2,1-2H3
InChIKeyPEUKPSRLSDNGHE-UHFFFAOYSA-N
XLogP2.00
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-N-(2-ethoxyethyl)-1-N-ethyl-2-methylbenzene-1,4-diamine
CID 63698245
1-N-(2-ethoxyethyl)-1-N-ethyl-2-(trifluoromethyl)benzene-1,4-diamine
CID 63696479
4-chloro-2-[2-ethoxyethyl(ethyl)amino]benzonitrile
CID 55226350
5-amino-2-[ethyl(methyl)amino]benzonitrile
CID 61298190
5-amino-2-[bis(2-chloroethyl)amino]benzonitrile
CID 10515329
2-chloro-4-[2-ethoxyethyl(ethyl)amino]benzonitrile
CID 55226542
4-[bis(2-ethoxyethyl)amino]-2-fluorobenzonitrile
CID 82966288
5-amino-2-[2-cyanoethyl(methyl)amino]benzonitrile
CID 61283805
5-chloro-2-[ethyl(propyl)amino]benzonitrile
CID 62494074
5-amino-2-[cyclopropyl(propyl)amino]benzonitrile
CID 61295595
2-amino-3-[ethyl(2-methoxyethyl)amino]benzonitrile
CID 104716449
2-N-(2-ethoxyethyl)-2-N-ethyl-1,3-benzoxazole-2,5-diamine
CID 79891045

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[2-ethoxyethyl(ethyl)amino]benzonitrile?
The IUPAC name of 5-amino-2-[2-ethoxyethyl(ethyl)amino]benzonitrile (CID 63695956) is 5-amino-2-[2-ethoxyethyl(ethyl)amino]benzonitrile.
What is the SMILES notation for 5-amino-2-[2-ethoxyethyl(ethyl)amino]benzonitrile?
The canonical SMILES for 5-amino-2-[2-ethoxyethyl(ethyl)amino]benzonitrile is CCOCCN(CC)c1ccc(N)cc1C#N.
What is the InChIKey of 5-amino-2-[2-ethoxyethyl(ethyl)amino]benzonitrile?
The InChIKey is PEUKPSRLSDNGHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-3-16(7-8-17-4-2)13-6-5-12(15)9-11(13)10-14/h5-6,9H,3-4,7-8,15H2,1-2H3.
What are the key properties of 5-amino-2-[2-ethoxyethyl(ethyl)amino]benzonitrile?
5-amino-2-[2-ethoxyethyl(ethyl)amino]benzonitrile has a molecular weight of 233.31 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[2-ethoxyethyl(ethyl)amino]benzonitrile is sourced from PubChem (CID 63695956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).