2-[3-(ethylamino)propylamino]-3-methylbenzonitrile

C13H19N3 — CID 107111346

IUPAC2-[3-(ethylamino)propylamino]-3-methylbenzonitrile
SMILESCCNCCCNc1c(C)cccc1C#N
InChIInChI=1S/C13H19N3/c1-3-15-8-5-9-16-13-11(2)6-4-7-12(13)10-14/h4,6-7,15-16H,3,5,8-9H2,1-2H3
InChIKeyUJJNNQZMYFRAAT-UHFFFAOYSA-N
MW217.32 g/mol
LogP2.28
Rot. Bonds6

About 2-[3-(ethylamino)propylamino]-3-methylbenzonitrile

2-[3-(ethylamino)propylamino]-3-methylbenzonitrile (PubChem CID 107111346) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is 2-[3-(ethylamino)propylamino]-3-methylbenzonitrile.

Molecular Properties

Compound Name2-[3-(ethylamino)propylamino]-3-methylbenzonitrile
PubChem CID107111346
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Name2-[3-(ethylamino)propylamino]-3-methylbenzonitrile
SMILESCCNCCCNc1c(C)cccc1C#N
InChIInChI=1S/C13H19N3/c1-3-15-8-5-9-16-13-11(2)6-4-7-12(13)10-14/h4,6-7,15-16H,3,5,8-9H2,1-2H3
InChIKeyUJJNNQZMYFRAAT-UHFFFAOYSA-N
XLogP2.28
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3-(ethylamino)propylamino]-3-methylbenzonitrile 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-(3-ethoxypropylamino)-3-methylbenzonitrile
CID 107106379
2-(hex-5-ynylamino)-3-methylbenzonitrile
CID 106213521
2-(3,3-dimethylbutylamino)-3-methylbenzonitrile
CID 107107286
N-ethyl-N'-(2-methyl-6-nitrophenyl)propane-1,3-diamine
CID 115553819
3-methyl-2-(3-morpholin-4-ylpropylamino)benzonitrile
CID 107106445
methyl 6-(2-cyano-6-methylanilino)hexanoate
CID 107111714
3-methyl-2-(2-propan-2-yloxyethylamino)benzonitrile
CID 107107221
3-methyl-2-[(2,2,3,3-tetramethylcyclopropyl)methylamino]benzonitrile
CID 107107037
2-(2-cyano-6-methylanilino)ethylurea
CID 107107166
2-[(2-hydroxy-2-methylpropyl)amino]-3-methylbenzonitrile
CID 107111136
2-[2-(2-fluorophenyl)ethylamino]-3-methylbenzonitrile
CID 107106323
3-methyl-2-[2-(2-methylpropoxy)ethylamino]benzonitrile
CID 107107299

Frequently Asked Questions

What is the IUPAC name of 2-[3-(ethylamino)propylamino]-3-methylbenzonitrile?
The IUPAC name of 2-[3-(ethylamino)propylamino]-3-methylbenzonitrile (CID 107111346) is 2-[3-(ethylamino)propylamino]-3-methylbenzonitrile.
What is the SMILES notation for 2-[3-(ethylamino)propylamino]-3-methylbenzonitrile?
The canonical SMILES for 2-[3-(ethylamino)propylamino]-3-methylbenzonitrile is CCNCCCNc1c(C)cccc1C#N.
What is the InChIKey of 2-[3-(ethylamino)propylamino]-3-methylbenzonitrile?
The InChIKey is UJJNNQZMYFRAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3/c1-3-15-8-5-9-16-13-11(2)6-4-7-12(13)10-14/h4,6-7,15-16H,3,5,8-9H2,1-2H3.
What are the key properties of 2-[3-(ethylamino)propylamino]-3-methylbenzonitrile?
2-[3-(ethylamino)propylamino]-3-methylbenzonitrile has a molecular weight of 217.32 g/mol, XLogP of 2.28, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(ethylamino)propylamino]-3-methylbenzonitrile is sourced from PubChem (CID 107111346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).