2-[[(1-methylpiperidin-4-yl)methylamino]methyl]pyridine-4-carbaldehyde

C14H21N3O — CID 78427356

IUPAC2-[[(1-methylpiperidin-4-yl)methylamino]methyl]pyridine-4-carbaldehyde
SMILESCN1CCC(CNCc2cc(C=O)ccn2)CC1
InChIInChI=1S/C14H21N3O/c1-17-6-3-12(4-7-17)9-15-10-14-8-13(11-18)2-5-16-14/h2,5,8,11-12,15H,3-4,6-7,9-10H2,1H3
InChIKeyDTYPZVITWMQWIX-UHFFFAOYSA-N
MW247.34 g/mol
LogP1.33
Rot. Bonds5

About 2-[[(1-methylpiperidin-4-yl)methylamino]methyl]pyridine-4-carbaldehyde

2-[[(1-methylpiperidin-4-yl)methylamino]methyl]pyridine-4-carbaldehyde (PubChem CID 78427356) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-[[(1-methylpiperidin-4-yl)methylamino]methyl]pyridine-4-carbaldehyde.

Molecular Properties

Compound Name2-[[(1-methylpiperidin-4-yl)methylamino]methyl]pyridine-4-carbaldehyde
PubChem CID78427356
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name2-[[(1-methylpiperidin-4-yl)methylamino]methyl]pyridine-4-carbaldehyde
SMILESCN1CCC(CNCc2cc(C=O)ccn2)CC1
InChIInChI=1S/C14H21N3O/c1-17-6-3-12(4-7-17)9-15-10-14-8-13(11-18)2-5-16-14/h2,5,8,11-12,15H,3-4,6-7,9-10H2,1H3
InChIKeyDTYPZVITWMQWIX-UHFFFAOYSA-N
XLogP1.33
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1-methylpiperidin-4-yl)methylamino]methyl]pyridine-4-carbaldehyde?
The IUPAC name of 2-[[(1-methylpiperidin-4-yl)methylamino]methyl]pyridine-4-carbaldehyde (CID 78427356) is 2-[[(1-methylpiperidin-4-yl)methylamino]methyl]pyridine-4-carbaldehyde.
What is the SMILES notation for 2-[[(1-methylpiperidin-4-yl)methylamino]methyl]pyridine-4-carbaldehyde?
The canonical SMILES for 2-[[(1-methylpiperidin-4-yl)methylamino]methyl]pyridine-4-carbaldehyde is CN1CCC(CNCc2cc(C=O)ccn2)CC1.
What is the InChIKey of 2-[[(1-methylpiperidin-4-yl)methylamino]methyl]pyridine-4-carbaldehyde?
The InChIKey is DTYPZVITWMQWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O/c1-17-6-3-12(4-7-17)9-15-10-14-8-13(11-18)2-5-16-14/h2,5,8,11-12,15H,3-4,6-7,9-10H2,1H3.
What are the key properties of 2-[[(1-methylpiperidin-4-yl)methylamino]methyl]pyridine-4-carbaldehyde?
2-[[(1-methylpiperidin-4-yl)methylamino]methyl]pyridine-4-carbaldehyde has a molecular weight of 247.34 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-methylpiperidin-4-yl)methylamino]methyl]pyridine-4-carbaldehyde is sourced from PubChem (CID 78427356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).