4-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-2-methylbenzonitrile

C15H21N3O — CID 112622871

IUPAC4-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-2-methylbenzonitrile
SMILESCOC1CCN(c2ccc(C#N)c(C)c2)C(CN)C1
InChIInChI=1S/C15H21N3O/c1-11-7-13(4-3-12(11)9-16)18-6-5-15(19-2)8-14(18)10-17/h3-4,7,14-15H,5-6,8,10,17H2,1-2H3
InChIKeyDGIRHGAVIDVYLV-UHFFFAOYSA-N
MW259.35 g/mol
LogP1.81
Rot. Bonds3

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

4-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-2-methylbenzonitrile (PubChem CID 112622871) has the molecular formula C15H21N3O and a molecular weight of 259.35 g/mol. Its IUPAC name is 4-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-2-methylbenzonitrile.

Molecular Properties

Compound Name4-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-2-methylbenzonitrile
PubChem CID112622871
Molecular FormulaC15H21N3O
Molecular Weight259.35 g/mol
Exact Mass259.17
IUPAC Name4-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-2-methylbenzonitrile
SMILESCOC1CCN(c2ccc(C#N)c(C)c2)C(CN)C1
InChIInChI=1S/C15H21N3O/c1-11-7-13(4-3-12(11)9-16)18-6-5-15(19-2)8-14(18)10-17/h3-4,7,14-15H,5-6,8,10,17H2,1-2H3
InChIKeyDGIRHGAVIDVYLV-UHFFFAOYSA-N
XLogP1.81
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-2-methylbenzonitrile?
The IUPAC name of 4-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-2-methylbenzonitrile (CID 112622871) is 4-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-2-methylbenzonitrile.
What is the SMILES notation for 4-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-2-methylbenzonitrile?
The canonical SMILES for 4-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-2-methylbenzonitrile is COC1CCN(c2ccc(C#N)c(C)c2)C(CN)C1.
What is the InChIKey of 4-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-2-methylbenzonitrile?
The InChIKey is DGIRHGAVIDVYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O/c1-11-7-13(4-3-12(11)9-16)18-6-5-15(19-2)8-14(18)10-17/h3-4,7,14-15H,5-6,8,10,17H2,1-2H3.
What are the key properties of 4-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-2-methylbenzonitrile?
4-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-2-methylbenzonitrile has a molecular weight of 259.35 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(aminomethyl)-4-methoxypiperidin-1-yl]-2-methylbenzonitrile is sourced from PubChem (CID 112622871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).