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'}

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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).