2-[(2-pyrrolidin-1-ylphenyl)methylamino]benzonitrile

C18H19N3 — CID 43762376

IUPAC2-[(2-pyrrolidin-1-ylphenyl)methylamino]benzonitrile
SMILESN#Cc1ccccc1NCc1ccccc1N1CCCC1
InChIInChI=1S/C18H19N3/c19-13-15-7-1-3-9-17(15)20-14-16-8-2-4-10-18(16)21-11-5-6-12-21/h1-4,7-10,20H,5-6,11-12,14H2
InChIKeyBMPJAFHCUHMLOB-UHFFFAOYSA-N
MW277.37 g/mol
LogP3.77
Rot. Bonds4

About 2-[(2-pyrrolidin-1-ylphenyl)methylamino]benzonitrile

2-[(2-pyrrolidin-1-ylphenyl)methylamino]benzonitrile (PubChem CID 43762376) has the molecular formula C18H19N3 and a molecular weight of 277.37 g/mol. Its IUPAC name is 2-[(2-pyrrolidin-1-ylphenyl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-[(2-pyrrolidin-1-ylphenyl)methylamino]benzonitrile
PubChem CID43762376
Molecular FormulaC18H19N3
Molecular Weight277.37 g/mol
Exact Mass277.16
IUPAC Name2-[(2-pyrrolidin-1-ylphenyl)methylamino]benzonitrile
SMILESN#Cc1ccccc1NCc1ccccc1N1CCCC1
InChIInChI=1S/C18H19N3/c19-13-15-7-1-3-9-17(15)20-14-16-8-2-4-10-18(16)21-11-5-6-12-21/h1-4,7-10,20H,5-6,11-12,14H2
InChIKeyBMPJAFHCUHMLOB-UHFFFAOYSA-N
XLogP3.77
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-pyrrolidin-1-ylphenyl)methylamino]benzonitrile?
The IUPAC name of 2-[(2-pyrrolidin-1-ylphenyl)methylamino]benzonitrile (CID 43762376) is 2-[(2-pyrrolidin-1-ylphenyl)methylamino]benzonitrile.
What is the SMILES notation for 2-[(2-pyrrolidin-1-ylphenyl)methylamino]benzonitrile?
The canonical SMILES for 2-[(2-pyrrolidin-1-ylphenyl)methylamino]benzonitrile is N#Cc1ccccc1NCc1ccccc1N1CCCC1.
What is the InChIKey of 2-[(2-pyrrolidin-1-ylphenyl)methylamino]benzonitrile?
The InChIKey is BMPJAFHCUHMLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3/c19-13-15-7-1-3-9-17(15)20-14-16-8-2-4-10-18(16)21-11-5-6-12-21/h1-4,7-10,20H,5-6,11-12,14H2.
What are the key properties of 2-[(2-pyrrolidin-1-ylphenyl)methylamino]benzonitrile?
2-[(2-pyrrolidin-1-ylphenyl)methylamino]benzonitrile has a molecular weight of 277.37 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-pyrrolidin-1-ylphenyl)methylamino]benzonitrile is sourced from PubChem (CID 43762376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).