2-amino-5-(3-propylpyrrolidin-1-yl)benzonitrile

C14H19N3 — CID 113416873

IUPAC2-amino-5-(3-propylpyrrolidin-1-yl)benzonitrile
SMILESCCCC1CCN(c2ccc(N)c(C#N)c2)C1
InChIInChI=1S/C14H19N3/c1-2-3-11-6-7-17(10-11)13-4-5-14(16)12(8-13)9-15/h4-5,8,11H,2-3,6-7,10,16H2,1H3
InChIKeyYKKKGUWYVQFCPT-UHFFFAOYSA-N
MW229.33 g/mol
LogP2.77
Rot. Bonds3

About 2-amino-5-(3-propylpyrrolidin-1-yl)benzonitrile

2-amino-5-(3-propylpyrrolidin-1-yl)benzonitrile (PubChem CID 113416873) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is 2-amino-5-(3-propylpyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-amino-5-(3-propylpyrrolidin-1-yl)benzonitrile
PubChem CID113416873
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name2-amino-5-(3-propylpyrrolidin-1-yl)benzonitrile
SMILESCCCC1CCN(c2ccc(N)c(C#N)c2)C1
InChIInChI=1S/C14H19N3/c1-2-3-11-6-7-17(10-11)13-4-5-14(16)12(8-13)9-15/h4-5,8,11H,2-3,6-7,10,16H2,1H3
InChIKeyYKKKGUWYVQFCPT-UHFFFAOYSA-N
XLogP2.77
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 52.77
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-5-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile
CID 113416829
2-amino-5-[4-(hydroxymethyl)piperidin-1-yl]benzonitrile
CID 115499065
2-amino-5-(4-methoxypiperidin-1-yl)benzonitrile
CID 113323838
2-chloro-4-(3-ethylpyrrolidin-1-yl)benzonitrile
CID 112698427
2-amino-5-(4,4-dimethylpiperidin-1-yl)benzonitrile
CID 113323967
2-methyl-4-(4-propylazepan-1-yl)benzonitrile
CID 81282500
2-bromo-4-(4-propylazepan-1-yl)benzonitrile
CID 107276420
2-[2-amino-5-(4-propylazepan-1-yl)phenyl]acetonitrile
CID 102624388
2-[2-amino-5-[3-(2-hydroxyethyl)pyrrolidin-1-yl]phenyl]acetonitrile
CID 102624752
2-[1-(3,4-diaminophenyl)pyrrolidin-3-yl]ethanol
CID 106751244
2-[1-(4-amino-3-methylphenyl)pyrrolidin-3-yl]ethanol
CID 114796967
2-methyl-4-(3-propylazetidin-1-yl)aniline
CID 79689114

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(3-propylpyrrolidin-1-yl)benzonitrile?
The IUPAC name of 2-amino-5-(3-propylpyrrolidin-1-yl)benzonitrile (CID 113416873) is 2-amino-5-(3-propylpyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 2-amino-5-(3-propylpyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 2-amino-5-(3-propylpyrrolidin-1-yl)benzonitrile is CCCC1CCN(c2ccc(N)c(C#N)c2)C1.
What is the InChIKey of 2-amino-5-(3-propylpyrrolidin-1-yl)benzonitrile?
The InChIKey is YKKKGUWYVQFCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3/c1-2-3-11-6-7-17(10-11)13-4-5-14(16)12(8-13)9-15/h4-5,8,11H,2-3,6-7,10,16H2,1H3.
What are the key properties of 2-amino-5-(3-propylpyrrolidin-1-yl)benzonitrile?
2-amino-5-(3-propylpyrrolidin-1-yl)benzonitrile has a molecular weight of 229.33 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(3-propylpyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 113416873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).