3-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]benzonitrile

C13H17N3 — CID 102819252

IUPAC3-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]benzonitrile
SMILESCC1CC(CN)CN1c1cccc(C#N)c1
InChIInChI=1S/C13H17N3/c1-10-5-12(8-15)9-16(10)13-4-2-3-11(6-13)7-14/h2-4,6,10,12H,5,8-9,15H2,1H3
InChIKeyPSXYZQQHFJGQSS-UHFFFAOYSA-N
MW215.30 g/mol
LogP1.73
Rot. Bonds2

About 3-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]benzonitrile

3-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]benzonitrile (PubChem CID 102819252) has the molecular formula C13H17N3 and a molecular weight of 215.30 g/mol. Its IUPAC name is 3-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]benzonitrile
PubChem CID102819252
Molecular FormulaC13H17N3
Molecular Weight215.30 g/mol
Exact Mass215.14
IUPAC Name3-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]benzonitrile
SMILESCC1CC(CN)CN1c1cccc(C#N)c1
InChIInChI=1S/C13H17N3/c1-10-5-12(8-15)9-16(10)13-4-2-3-11(6-13)7-14/h2-4,6,10,12H,5,8-9,15H2,1H3
InChIKeyPSXYZQQHFJGQSS-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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Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]benzonitrile?
The IUPAC name of 3-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]benzonitrile (CID 102819252) is 3-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 3-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 3-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]benzonitrile is CC1CC(CN)CN1c1cccc(C#N)c1.
What is the InChIKey of 3-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]benzonitrile?
The InChIKey is PSXYZQQHFJGQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3/c1-10-5-12(8-15)9-16(10)13-4-2-3-11(6-13)7-14/h2-4,6,10,12H,5,8-9,15H2,1H3.
What are the key properties of 3-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]benzonitrile?
3-[4-(aminomethyl)-2-methylpyrrolidin-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 3-[4-(aminomethyl)-2-methylpyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 102819252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).