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

C15H21N3 — CID 114961752

IUPAC2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(N2CCC(C)C(CN)C2)c1
InChIInChI=1S/C15H21N3/c1-11-3-4-13(8-16)15(7-11)18-6-5-12(2)14(9-17)10-18/h3-4,7,12,14H,5-6,9-10,17H2,1-2H3
InChIKeyUTSXVAXKKKETAB-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.29
Rot. Bonds2

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

2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-4-methylbenzonitrile (PubChem CID 114961752) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-4-methylbenzonitrile.

Molecular Properties

Compound Name2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-4-methylbenzonitrile
PubChem CID114961752
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-4-methylbenzonitrile
SMILESCc1ccc(C#N)c(N2CCC(C)C(CN)C2)c1
InChIInChI=1S/C15H21N3/c1-11-3-4-13(8-16)15(7-11)18-6-5-12(2)14(9-17)10-18/h3-4,7,12,14H,5-6,9-10,17H2,1-2H3
InChIKeyUTSXVAXKKKETAB-UHFFFAOYSA-N
XLogP2.29
TPSA53.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-4-methylbenzonitrile?
The IUPAC name of 2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-4-methylbenzonitrile (CID 114961752) is 2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-4-methylbenzonitrile.
What is the SMILES notation for 2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-4-methylbenzonitrile?
The canonical SMILES for 2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-4-methylbenzonitrile is Cc1ccc(C#N)c(N2CCC(C)C(CN)C2)c1.
What is the InChIKey of 2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-4-methylbenzonitrile?
The InChIKey is UTSXVAXKKKETAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-11-3-4-13(8-16)15(7-11)18-6-5-12(2)14(9-17)10-18/h3-4,7,12,14H,5-6,9-10,17H2,1-2H3.
What are the key properties of 2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-4-methylbenzonitrile?
2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-4-methylbenzonitrile has a molecular weight of 243.35 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)-4-methylpiperidin-1-yl]-4-methylbenzonitrile is sourced from PubChem (CID 114961752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).