2-[3-(aminomethyl)pyrrolidin-1-yl]-4-methylbenzonitrile

C13H17N3 — CID 62306632

IUPAC2-[3-(aminomethyl)pyrrolidin-1-yl]-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(N2CCC(CN)C2)c1
InChIInChI=1S/C13H17N3/c1-10-2-3-12(8-15)13(6-10)16-5-4-11(7-14)9-16/h2-3,6,11H,4-5,7,9,14H2,1H3
InChIKeyNBELHCJCDFKJDM-UHFFFAOYSA-N
MW215.30 g/mol
LogP1.65
Rot. Bonds2

About 2-[3-(aminomethyl)pyrrolidin-1-yl]-4-methylbenzonitrile

2-[3-(aminomethyl)pyrrolidin-1-yl]-4-methylbenzonitrile (PubChem CID 62306632) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 2-[3-(aminomethyl)pyrrolidin-1-yl]-4-methylbenzonitrile.

Molecular Properties

Compound Name2-[3-(aminomethyl)pyrrolidin-1-yl]-4-methylbenzonitrile
PubChem CID62306632
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name2-[3-(aminomethyl)pyrrolidin-1-yl]-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(N2CCC(CN)C2)c1
InChIInChI=1S/C13H17N3/c1-10-2-3-12(8-15)13(6-10)16-5-4-11(7-14)9-16/h2-3,6,11H,4-5,7,9,14H2,1H3
InChIKeyNBELHCJCDFKJDM-UHFFFAOYSA-N
XLogP1.65
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 ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)pyrrolidin-1-yl]-4-methylbenzonitrile?
The IUPAC name of 2-[3-(aminomethyl)pyrrolidin-1-yl]-4-methylbenzonitrile (CID 62306632) is 2-[3-(aminomethyl)pyrrolidin-1-yl]-4-methylbenzonitrile.
What is the SMILES notation for 2-[3-(aminomethyl)pyrrolidin-1-yl]-4-methylbenzonitrile?
The canonical SMILES for 2-[3-(aminomethyl)pyrrolidin-1-yl]-4-methylbenzonitrile is Cc1ccc(C#N)c(N2CCC(CN)C2)c1.
What is the InChIKey of 2-[3-(aminomethyl)pyrrolidin-1-yl]-4-methylbenzonitrile?
The InChIKey is NBELHCJCDFKJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c1-10-2-3-12(8-15)13(6-10)16-5-4-11(7-14)9-16/h2-3,6,11H,4-5,7,9,14H2,1H3.
What are the key properties of 2-[3-(aminomethyl)pyrrolidin-1-yl]-4-methylbenzonitrile?
2-[3-(aminomethyl)pyrrolidin-1-yl]-4-methylbenzonitrile has a molecular weight of 215.30 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)pyrrolidin-1-yl]-4-methylbenzonitrile is sourced from PubChem (CID 62306632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).