2-amino-3-[2-[ethyl(propyl)amino]ethylamino]benzonitrile

C14H22N4 — CID 114133065

IUPAC2-amino-3-[2-[ethyl(propyl)amino]ethylamino]benzonitrile
SMILESCCCN(CC)CCNc1cccc(C#N)c1N
InChIInChI=1S/C14H22N4/c1-3-9-18(4-2)10-8-17-13-7-5-6-12(11-15)14(13)16/h5-7,17H,3-4,8-10,16H2,1-2H3
InChIKeyVBTVQANGBKZAPJ-UHFFFAOYSA-N
MW246.36 g/mol
LogP2.28
Rot. Bonds7

About 2-amino-3-[2-[ethyl(propyl)amino]ethylamino]benzonitrile

2-amino-3-[2-[ethyl(propyl)amino]ethylamino]benzonitrile (PubChem CID 114133065) has the molecular formula C14H22N4 and a molecular weight of 246.36 g/mol. Its IUPAC name is 2-amino-3-[2-[ethyl(propyl)amino]ethylamino]benzonitrile.

Molecular Properties

Compound Name2-amino-3-[2-[ethyl(propyl)amino]ethylamino]benzonitrile
PubChem CID114133065
Molecular FormulaC14H22N4
Molecular Weight246.36 g/mol
Exact Mass246.18
IUPAC Name2-amino-3-[2-[ethyl(propyl)amino]ethylamino]benzonitrile
SMILESCCCN(CC)CCNc1cccc(C#N)c1N
InChIInChI=1S/C14H22N4/c1-3-9-18(4-2)10-8-17-13-7-5-6-12(11-15)14(13)16/h5-7,17H,3-4,8-10,16H2,1-2H3
InChIKeyVBTVQANGBKZAPJ-UHFFFAOYSA-N
XLogP2.28
TPSA65.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.36
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(2-methylbutan-2-ylamino)benzonitrile
CID 104716196
2-amino-3-(3-methylsulfanylpropylamino)benzonitrile
CID 104716786
2-amino-3-(3-methylsulfonylpropylamino)benzonitrile
CID 113444736
3-(2-amino-3-cyanoanilino)propanamide
CID 104716331
2-amino-3-[[2-(dimethylamino)-2-methylpropyl]amino]benzonitrile
CID 113444731
3-(2-amino-3-cyanoanilino)-N-methylpropanamide
CID 104716594
2-bromo-6-[2-(diethylamino)ethylamino]benzonitrile
CID 114880409
2-cyano-N-[2-[ethyl(propyl)amino]ethyl]benzenesulfonamide
CID 103836681
2-amino-3-(2-pyrazol-1-ylethylamino)benzonitrile
CID 113444705
2-amino-3-(2-cyclopentylethylamino)benzonitrile
CID 104716387
2-amino-3-(2-phenoxyethylamino)benzonitrile
CID 104716563
2-amino-3-(2-pyrrolidin-1-ylethylamino)benzonitrile
CID 104716677

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[2-[ethyl(propyl)amino]ethylamino]benzonitrile?
The IUPAC name of 2-amino-3-[2-[ethyl(propyl)amino]ethylamino]benzonitrile (CID 114133065) is 2-amino-3-[2-[ethyl(propyl)amino]ethylamino]benzonitrile.
What is the SMILES notation for 2-amino-3-[2-[ethyl(propyl)amino]ethylamino]benzonitrile?
The canonical SMILES for 2-amino-3-[2-[ethyl(propyl)amino]ethylamino]benzonitrile is CCCN(CC)CCNc1cccc(C#N)c1N.
What is the InChIKey of 2-amino-3-[2-[ethyl(propyl)amino]ethylamino]benzonitrile?
The InChIKey is VBTVQANGBKZAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4/c1-3-9-18(4-2)10-8-17-13-7-5-6-12(11-15)14(13)16/h5-7,17H,3-4,8-10,16H2,1-2H3.
What are the key properties of 2-amino-3-[2-[ethyl(propyl)amino]ethylamino]benzonitrile?
2-amino-3-[2-[ethyl(propyl)amino]ethylamino]benzonitrile has a molecular weight of 246.36 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[2-[ethyl(propyl)amino]ethylamino]benzonitrile is sourced from PubChem (CID 114133065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).