2-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]benzonitrile

C13H18N4 — CID 104716729

IUPAC2-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]benzonitrile
SMILESCN(C)C1CCN(c2cccc(C#N)c2N)C1
InChIInChI=1S/C13H18N4/c1-16(2)11-6-7-17(9-11)12-5-3-4-10(8-14)13(12)15/h3-5,11H,6-7,9,15H2,1-2H3
InChIKeyDYOIGWDSMCMBLM-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.28
Rot. Bonds2

About 2-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]benzonitrile

2-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]benzonitrile (PubChem CID 104716729) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is 2-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]benzonitrile
PubChem CID104716729
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC Name2-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]benzonitrile
SMILESCN(C)C1CCN(c2cccc(C#N)c2N)C1
InChIInChI=1S/C13H18N4/c1-16(2)11-6-7-17(9-11)12-5-3-4-10(8-14)13(12)15/h3-5,11H,6-7,9,15H2,1-2H3
InChIKeyDYOIGWDSMCMBLM-UHFFFAOYSA-N
XLogP1.28
TPSA56.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(4-methoxypiperidin-1-yl)benzonitrile
CID 113444673
2-amino-3-(4-ethylpiperidin-1-yl)benzonitrile
CID 104716432
2-amino-3-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzonitrile
CID 104716921
methyl 2-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]benzoate
CID 113332952
2-amino-3-(4-propylazepan-1-yl)benzonitrile
CID 104716806
2-[(3R)-3-aminopyrrolidin-1-yl]benzonitrile
CID 94340791
2-amino-3-(3,3-dimethylpyrrolidin-1-yl)benzonitrile
CID 104716925
N,N-dimethyl-1-[2-(methylaminomethyl)phenyl]pyrrolidin-3-amine
CID 55159520
5-bromo-2-[4-(dimethylamino)piperidin-1-yl]benzonitrile
CID 86811095
2-amino-3-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile
CID 103355170
2-[3-(1-aminoethyl)pyrrolidin-1-yl]benzonitrile
CID 103976657
2-[4-(dimethylamino)piperidin-1-yl]-6-fluorobenzonitrile
CID 78916048

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 2-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]benzonitrile (CID 104716729) is 2-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 2-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 2-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]benzonitrile is CN(C)C1CCN(c2cccc(C#N)c2N)C1.
What is the InChIKey of 2-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]benzonitrile?
The InChIKey is DYOIGWDSMCMBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-16(2)11-6-7-17(9-11)12-5-3-4-10(8-14)13(12)15/h3-5,11H,6-7,9,15H2,1-2H3.
What are the key properties of 2-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]benzonitrile?
2-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]benzonitrile has a molecular weight of 230.31 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 104716729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).