2-amino-3-(3,3-dimethylpyrrolidin-1-yl)benzonitrile

C13H17N3 — CID 104716925

IUPAC2-amino-3-(3,3-dimethylpyrrolidin-1-yl)benzonitrile
SMILESCC1(C)CCN(c2cccc(C#N)c2N)C1
InChIInChI=1S/C13H17N3/c1-13(2)6-7-16(9-13)11-5-3-4-10(8-14)12(11)15/h3-5H,6-7,9,15H2,1-2H3
InChIKeyBVEDGSZRBGUBHN-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.38
Rot. Bonds1

About 2-amino-3-(3,3-dimethylpyrrolidin-1-yl)benzonitrile

2-amino-3-(3,3-dimethylpyrrolidin-1-yl)benzonitrile (PubChem CID 104716925) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 2-amino-3-(3,3-dimethylpyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-amino-3-(3,3-dimethylpyrrolidin-1-yl)benzonitrile
PubChem CID104716925
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name2-amino-3-(3,3-dimethylpyrrolidin-1-yl)benzonitrile
SMILESCC1(C)CCN(c2cccc(C#N)c2N)C1
InChIInChI=1S/C13H17N3/c1-13(2)6-7-16(9-13)11-5-3-4-10(8-14)12(11)15/h3-5H,6-7,9,15H2,1-2H3
InChIKeyBVEDGSZRBGUBHN-UHFFFAOYSA-N
XLogP2.38
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-3-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile
CID 103355170
2-chloro-6-(3,3-dimethylpyrrolidin-1-yl)aniline
CID 104834721
2-(3,3-dimethylpyrrolidin-1-yl)-3-methylbenzonitrile
CID 107107056
2-amino-3-(4-methoxypiperidin-1-yl)benzonitrile
CID 113444673
2-amino-3-(4-ethylpiperidin-1-yl)benzonitrile
CID 104716432
2-amino-3-[3-(dimethylamino)pyrrolidin-1-yl]benzonitrile
CID 104716729
5-amino-2-(4,4-dimethylpiperidin-1-yl)benzonitrile
CID 55155544
2-(4-hydroxy-4-methylpiperidin-1-yl)benzonitrile
CID 81115628
3-(3,3-dimethylpyrrolidin-1-yl)benzonitrile
CID 102816849
2-amino-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzonitrile
CID 104716737
2-amino-3-(3,3-dimethylpiperidin-1-yl)benzoic acid
CID 115546247
2-(3,3-dimethylpiperidin-1-yl)-6-methoxyaniline
CID 113392692

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(3,3-dimethylpyrrolidin-1-yl)benzonitrile?
The IUPAC name of 2-amino-3-(3,3-dimethylpyrrolidin-1-yl)benzonitrile (CID 104716925) is 2-amino-3-(3,3-dimethylpyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 2-amino-3-(3,3-dimethylpyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 2-amino-3-(3,3-dimethylpyrrolidin-1-yl)benzonitrile is CC1(C)CCN(c2cccc(C#N)c2N)C1.
What is the InChIKey of 2-amino-3-(3,3-dimethylpyrrolidin-1-yl)benzonitrile?
The InChIKey is BVEDGSZRBGUBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c1-13(2)6-7-16(9-13)11-5-3-4-10(8-14)12(11)15/h3-5H,6-7,9,15H2,1-2H3.
What are the key properties of 2-amino-3-(3,3-dimethylpyrrolidin-1-yl)benzonitrile?
2-amino-3-(3,3-dimethylpyrrolidin-1-yl)benzonitrile has a molecular weight of 215.30 g/mol, XLogP of 2.38, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(3,3-dimethylpyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 104716925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).