4-[2-(methylaminomethyl)pyrrolidin-1-yl]benzonitrile

C13H17N3 — CID 83704659

IUPAC4-[2-(methylaminomethyl)pyrrolidin-1-yl]benzonitrile
SMILESCNCC1CCCN1c1ccc(C#N)cc1
InChIInChI=1S/C13H17N3/c1-15-10-13-3-2-8-16(13)12-6-4-11(9-14)5-7-12/h4-7,13,15H,2-3,8,10H2,1H3
InChIKeyKNZSENSUYDEDAC-UHFFFAOYSA-N
MW215.30 g/mol
LogP1.75
Rot. Bonds3

About 4-[2-(methylaminomethyl)pyrrolidin-1-yl]benzonitrile

4-[2-(methylaminomethyl)pyrrolidin-1-yl]benzonitrile (PubChem CID 83704659) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 4-[2-(methylaminomethyl)pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[2-(methylaminomethyl)pyrrolidin-1-yl]benzonitrile
PubChem CID83704659
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name4-[2-(methylaminomethyl)pyrrolidin-1-yl]benzonitrile
SMILESCNCC1CCCN1c1ccc(C#N)cc1
InChIInChI=1S/C13H17N3/c1-15-10-13-3-2-8-16(13)12-6-4-11(9-14)5-7-12/h4-7,13,15H,2-3,8,10H2,1H3
InChIKeyKNZSENSUYDEDAC-UHFFFAOYSA-N
XLogP1.75
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(methylaminomethyl)pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 4-[2-(methylaminomethyl)pyrrolidin-1-yl]benzonitrile (CID 83704659) is 4-[2-(methylaminomethyl)pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 4-[2-(methylaminomethyl)pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 4-[2-(methylaminomethyl)pyrrolidin-1-yl]benzonitrile is CNCC1CCCN1c1ccc(C#N)cc1.
What is the InChIKey of 4-[2-(methylaminomethyl)pyrrolidin-1-yl]benzonitrile?
The InChIKey is KNZSENSUYDEDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c1-15-10-13-3-2-8-16(13)12-6-4-11(9-14)5-7-12/h4-7,13,15H,2-3,8,10H2,1H3.
What are the key properties of 4-[2-(methylaminomethyl)pyrrolidin-1-yl]benzonitrile?
4-[2-(methylaminomethyl)pyrrolidin-1-yl]benzonitrile has a molecular weight of 215.30 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(methylaminomethyl)pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 83704659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).