2-amino-5-(3,3-diethylpyrrolidin-1-yl)benzonitrile

C15H21N3 — CID 113324037

IUPAC2-amino-5-(3,3-diethylpyrrolidin-1-yl)benzonitrile
SMILESCCC1(CC)CCN(c2ccc(N)c(C#N)c2)C1
InChIInChI=1S/C15H21N3/c1-3-15(4-2)7-8-18(11-15)13-5-6-14(17)12(9-13)10-16/h5-6,9H,3-4,7-8,11,17H2,1-2H3
InChIKeyRRCPGJUVBNIHCK-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.16
Rot. Bonds3

About 2-amino-5-(3,3-diethylpyrrolidin-1-yl)benzonitrile

2-amino-5-(3,3-diethylpyrrolidin-1-yl)benzonitrile (PubChem CID 113324037) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-amino-5-(3,3-diethylpyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-amino-5-(3,3-diethylpyrrolidin-1-yl)benzonitrile
PubChem CID113324037
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name2-amino-5-(3,3-diethylpyrrolidin-1-yl)benzonitrile
SMILESCCC1(CC)CCN(c2ccc(N)c(C#N)c2)C1
InChIInChI=1S/C15H21N3/c1-3-15(4-2)7-8-18(11-15)13-5-6-14(17)12(9-13)10-16/h5-6,9H,3-4,7-8,11,17H2,1-2H3
InChIKeyRRCPGJUVBNIHCK-UHFFFAOYSA-N
XLogP3.16
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-amino-5-(3,3-diethylpyrrolidin-1-yl)benzonitrile 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-bromo-4-(3,3-diethylpyrrolidin-1-yl)benzonitrile
CID 107276524
2-amino-5-(4,4-dimethylpiperidin-1-yl)benzonitrile
CID 113323967
2-bromo-4-(4,4-diethylpiperidin-1-yl)benzonitrile
CID 107276336
2-amino-5-(3-propylpyrrolidin-1-yl)benzonitrile
CID 113416873
2-amino-5-(3-propan-2-ylpyrrolidin-1-yl)benzonitrile
CID 113416829
4-(4-ethyl-4-methylpiperidin-1-yl)-2-methylbenzonitrile
CID 81282498
2-amino-5-[4-(hydroxymethyl)piperidin-1-yl]benzonitrile
CID 115499065
2-amino-5-(4-methoxypiperidin-1-yl)benzonitrile
CID 113323838
2-bromo-4-(3,3-dimethylpyrrolidin-1-yl)benzonitrile
CID 107276523
2-(4,4-diethylpiperidin-1-yl)-5-nitrobenzonitrile
CID 115501196
5-(3,3-dimethylpyrrolidin-1-yl)-2-nitrobenzonitrile
CID 113324277
2-(3,3-diethylpyrrolidin-1-yl)pyrimidine-4-carbonitrile
CID 107544838

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-(3,3-diethylpyrrolidin-1-yl)benzonitrile?
The IUPAC name of 2-amino-5-(3,3-diethylpyrrolidin-1-yl)benzonitrile (CID 113324037) is 2-amino-5-(3,3-diethylpyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 2-amino-5-(3,3-diethylpyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 2-amino-5-(3,3-diethylpyrrolidin-1-yl)benzonitrile is CCC1(CC)CCN(c2ccc(N)c(C#N)c2)C1.
What is the InChIKey of 2-amino-5-(3,3-diethylpyrrolidin-1-yl)benzonitrile?
The InChIKey is RRCPGJUVBNIHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-3-15(4-2)7-8-18(11-15)13-5-6-14(17)12(9-13)10-16/h5-6,9H,3-4,7-8,11,17H2,1-2H3.
What are the key properties of 2-amino-5-(3,3-diethylpyrrolidin-1-yl)benzonitrile?
2-amino-5-(3,3-diethylpyrrolidin-1-yl)benzonitrile has a molecular weight of 243.35 g/mol, XLogP of 3.16, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(3,3-diethylpyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 113324037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).