3-[[2-(dimethylamino)ethylamino]methyl]benzonitrile;dihydrochloride

C12H19Cl2N3 — CID 47002374

IUPAC3-[[2-(dimethylamino)ethylamino]methyl]benzonitrile;dihydrochloride
SMILESCN(C)CCNCc1cccc(C#N)c1.Cl.Cl
InChIInChI=1S/C12H17N3.2ClH/c1-15(2)7-6-14-10-12-5-3-4-11(8-12)9-13;;/h3-5,8,14H,6-7,10H2,1-2H3;2*1H
InChIKeyHANTZTBJNHVLAR-UHFFFAOYSA-N
MW276.21 g/mol
LogP2.05
Rot. Bonds5

About 3-[[2-(dimethylamino)ethylamino]methyl]benzonitrile;dihydrochloride

3-[[2-(dimethylamino)ethylamino]methyl]benzonitrile;dihydrochloride (PubChem CID 47002374) has the molecular formula C12H19Cl2N3 and a molecular weight of 276.21 g/mol. Its IUPAC name is 3-[[2-(dimethylamino)ethylamino]methyl]benzonitrile;dihydrochloride.

Molecular Properties

Compound Name3-[[2-(dimethylamino)ethylamino]methyl]benzonitrile;dihydrochloride
PubChem CID47002374
Molecular FormulaC12H19Cl2N3
Molecular Weight276.21 g/mol
Exact Mass275.10
IUPAC Name3-[[2-(dimethylamino)ethylamino]methyl]benzonitrile;dihydrochloride
SMILESCN(C)CCNCc1cccc(C#N)c1.Cl.Cl
InChIInChI=1S/C12H17N3.2ClH/c1-15(2)7-6-14-10-12-5-3-4-11(8-12)9-13;;/h3-5,8,14H,6-7,10H2,1-2H3;2*1H
InChIKeyHANTZTBJNHVLAR-UHFFFAOYSA-N
XLogP2.05
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]benzonitrile
CID 62843600
3-[[3-[benzyl(methyl)amino]propylamino]methyl]benzonitrile
CID 43824534
3-[(2-aminoethylamino)methyl]benzonitrile
CID 60887559
N-[(3-ethylphenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 70966338
3-[[3-[cyclohexyl(methyl)amino]propylamino]methyl]benzonitrile
CID 60732885
3-[[(3,4-dimethylphenyl)methylamino]methyl]benzonitrile
CID 54936274
3-[(4,4-dimethylpentylamino)methyl]benzonitrile
CID 113240115
3-[[2-[(S)-methylsulfinyl]ethylamino]methyl]benzonitrile
CID 95770853
3-[(3-methoxypropylamino)methyl]benzonitrile
CID 28673378
3-[(2,2-dimethylpropylamino)methyl]benzonitrile
CID 61166413
3-[[(3,5-dimethylphenyl)methylamino]methyl]benzonitrile
CID 54980443
3-[[2-(dimethylamino)ethylamino]methyl]-4-fluorobenzonitrile
CID 28586852

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(dimethylamino)ethylamino]methyl]benzonitrile;dihydrochloride?
The IUPAC name of 3-[[2-(dimethylamino)ethylamino]methyl]benzonitrile;dihydrochloride (CID 47002374) is 3-[[2-(dimethylamino)ethylamino]methyl]benzonitrile;dihydrochloride.
What is the SMILES notation for 3-[[2-(dimethylamino)ethylamino]methyl]benzonitrile;dihydrochloride?
The canonical SMILES for 3-[[2-(dimethylamino)ethylamino]methyl]benzonitrile;dihydrochloride is CN(C)CCNCc1cccc(C#N)c1.Cl.Cl.
What is the InChIKey of 3-[[2-(dimethylamino)ethylamino]methyl]benzonitrile;dihydrochloride?
The InChIKey is HANTZTBJNHVLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3.2ClH/c1-15(2)7-6-14-10-12-5-3-4-11(8-12)9-13;;/h3-5,8,14H,6-7,10H2,1-2H3;2*1H.
What are the key properties of 3-[[2-(dimethylamino)ethylamino]methyl]benzonitrile;dihydrochloride?
3-[[2-(dimethylamino)ethylamino]methyl]benzonitrile;dihydrochloride has a molecular weight of 276.21 g/mol, XLogP of 2.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(dimethylamino)ethylamino]methyl]benzonitrile;dihydrochloride is sourced from PubChem (CID 47002374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).