2-[3-(diethylamino)propylamino]-5-methylbenzonitrile

C15H23N3 — CID 107926933

IUPAC2-[3-(diethylamino)propylamino]-5-methylbenzonitrile
SMILESCCN(CC)CCCNc1ccc(C)cc1C#N
InChIInChI=1S/C15H23N3/c1-4-18(5-2)10-6-9-17-15-8-7-13(3)11-14(15)12-16/h7-8,11,17H,4-6,9-10H2,1-3H3
InChIKeyWBQUJVFBCZASTM-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.01
Rot. Bonds7

About 2-[3-(diethylamino)propylamino]-5-methylbenzonitrile

2-[3-(diethylamino)propylamino]-5-methylbenzonitrile (PubChem CID 107926933) has the molecular formula C15H23N3 and a molecular weight of 245.37 g/mol. Its IUPAC name is 2-[3-(diethylamino)propylamino]-5-methylbenzonitrile.

Molecular Properties

Compound Name2-[3-(diethylamino)propylamino]-5-methylbenzonitrile
PubChem CID107926933
Molecular FormulaC15H23N3
Molecular Weight245.37 g/mol
Exact Mass245.19
IUPAC Name2-[3-(diethylamino)propylamino]-5-methylbenzonitrile
SMILESCCN(CC)CCCNc1ccc(C)cc1C#N
InChIInChI=1S/C15H23N3/c1-4-18(5-2)10-6-9-17-15-8-7-13(3)11-14(15)12-16/h7-8,11,17H,4-6,9-10H2,1-3H3
InChIKeyWBQUJVFBCZASTM-UHFFFAOYSA-N
XLogP3.01
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[3-(diethylamino)propylamino]-5-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-hydroxypropylamino)-5-methylbenzonitrile
CID 107927398
5-methyl-2-[3-(N-methylanilino)propylamino]benzonitrile
CID 107926867
5-methyl-2-(5-methylhexylamino)benzonitrile
CID 107927694
3-bromo-4-[3-(diethylamino)propylamino]benzonitrile
CID 82798589
4-[3-(diethylamino)propylamino]-3-fluorobenzonitrile
CID 43657094
4-[3-(diethylamino)propylamino]-2-fluorobenzonitrile
CID 113295496
2-[2-[ethyl(methyl)amino]ethylamino]-4-methylbenzonitrile
CID 62641602
N-[2-(2-cyano-4-methylanilino)ethyl]methanesulfonamide
CID 107927060
2-[3-(dimethylamino)propylamino]-5-fluorobenzonitrile
CID 63673438
5-methyl-2-(3-morpholin-4-ylpropylamino)benzonitrile
CID 107927013
2-[[2-(dimethylamino)-2-methylpropyl]amino]-5-methylbenzonitrile
CID 107927307
N-(2-chloro-4-methylphenyl)-N',N'-diethylethane-1,2-diamine
CID 28967872

Frequently Asked Questions

What is the IUPAC name of 2-[3-(diethylamino)propylamino]-5-methylbenzonitrile?
The IUPAC name of 2-[3-(diethylamino)propylamino]-5-methylbenzonitrile (CID 107926933) is 2-[3-(diethylamino)propylamino]-5-methylbenzonitrile.
What is the SMILES notation for 2-[3-(diethylamino)propylamino]-5-methylbenzonitrile?
The canonical SMILES for 2-[3-(diethylamino)propylamino]-5-methylbenzonitrile is CCN(CC)CCCNc1ccc(C)cc1C#N.
What is the InChIKey of 2-[3-(diethylamino)propylamino]-5-methylbenzonitrile?
The InChIKey is WBQUJVFBCZASTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3/c1-4-18(5-2)10-6-9-17-15-8-7-13(3)11-14(15)12-16/h7-8,11,17H,4-6,9-10H2,1-3H3.
What are the key properties of 2-[3-(diethylamino)propylamino]-5-methylbenzonitrile?
2-[3-(diethylamino)propylamino]-5-methylbenzonitrile has a molecular weight of 245.37 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(diethylamino)propylamino]-5-methylbenzonitrile is sourced from PubChem (CID 107926933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).