2-[3-(1-aminoethyl)pyrrolidin-1-yl]benzonitrile

C13H17N3 — CID 103976657

IUPAC2-[3-(1-aminoethyl)pyrrolidin-1-yl]benzonitrile
SMILESCC(N)C1CCN(c2ccccc2C#N)C1
InChIInChI=1S/C13H17N3/c1-10(15)12-6-7-16(9-12)13-5-3-2-4-11(13)8-14/h2-5,10,12H,6-7,9,15H2,1H3
InChIKeyJSPNVXQHDOEUII-UHFFFAOYSA-N
MW215.30 g/mol
LogP1.73
Rot. Bonds2

About 2-[3-(1-aminoethyl)pyrrolidin-1-yl]benzonitrile

2-[3-(1-aminoethyl)pyrrolidin-1-yl]benzonitrile (PubChem CID 103976657) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 2-[3-(1-aminoethyl)pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[3-(1-aminoethyl)pyrrolidin-1-yl]benzonitrile
PubChem CID103976657
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name2-[3-(1-aminoethyl)pyrrolidin-1-yl]benzonitrile
SMILESCC(N)C1CCN(c2ccccc2C#N)C1
InChIInChI=1S/C13H17N3/c1-10(15)12-6-7-16(9-12)13-5-3-2-4-11(13)8-14/h2-5,10,12H,6-7,9,15H2,1H3
InChIKeyJSPNVXQHDOEUII-UHFFFAOYSA-N
XLogP1.73
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(2-methoxyphenyl)pyrrolidin-3-yl]ethanamine
CID 83981947
2-[(3R)-3-aminopyrrolidin-1-yl]benzonitrile
CID 94340791
2-[2-(1-aminoethyl)morpholin-4-yl]benzonitrile
CID 113285117
2-[4-(1-aminoethyl)piperidin-1-yl]-4-bromobenzonitrile
CID 114905514
2-[(3S)-3-hydroxypyrrolidin-1-yl]benzonitrile
CID 55252376
2-(4-methylpiperidin-1-yl)benzonitrile
CID 14931104
(2S)-2-[[(3S)-1-(2-cyanophenyl)pyrrolidin-3-yl]amino]propanamide
CID 67060668
2-[3-(1-aminoethyl)pyrrolidin-1-yl]-N-methylbenzenesulfonamide
CID 103976908
2-[3-(4-aminopiperidin-1-yl)pyrrolidin-1-yl]benzonitrile
CID 80553149
2,3-difluoro-4-[3-(1-hydroxyethyl)pyrrolidin-1-yl]benzonitrile
CID 114017754
2-(3-piperidin-1-ylpyrrolidin-1-yl)benzonitrile
CID 63512012
2-(4-butylpiperidin-1-yl)benzonitrile
CID 18726974

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-aminoethyl)pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 2-[3-(1-aminoethyl)pyrrolidin-1-yl]benzonitrile (CID 103976657) is 2-[3-(1-aminoethyl)pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 2-[3-(1-aminoethyl)pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 2-[3-(1-aminoethyl)pyrrolidin-1-yl]benzonitrile is CC(N)C1CCN(c2ccccc2C#N)C1.
What is the InChIKey of 2-[3-(1-aminoethyl)pyrrolidin-1-yl]benzonitrile?
The InChIKey is JSPNVXQHDOEUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c1-10(15)12-6-7-16(9-12)13-5-3-2-4-11(13)8-14/h2-5,10,12H,6-7,9,15H2,1H3.
What are the key properties of 2-[3-(1-aminoethyl)pyrrolidin-1-yl]benzonitrile?
2-[3-(1-aminoethyl)pyrrolidin-1-yl]benzonitrile has a molecular weight of 215.30 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-aminoethyl)pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 103976657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).