3-methyl-1-piperidin-1-ium-1-ylidenebutan-1-amine

C10H21N2+ — CID 134858439

IUPAC3-methyl-1-piperidin-1-ium-1-ylidenebutan-1-amine
SMILESCC(C)CC(N)=[N+]1CCCCC1
InChIInChI=1S/C10H20N2/c1-9(2)8-10(11)12-6-4-3-5-7-12/h9,11H,3-8H2,1-2H3/p+1
InChIKeyPXNNZEKUCVGRAW-UHFFFAOYSA-O
MW169.29 g/mol
LogP1.59
Rot. Bonds2

About 3-methyl-1-piperidin-1-ium-1-ylidenebutan-1-amine

3-methyl-1-piperidin-1-ium-1-ylidenebutan-1-amine (PubChem CID 134858439) has the molecular formula C10H21N2+ and a molecular weight of 169.29 g/mol. Its IUPAC name is 3-methyl-1-piperidin-1-ium-1-ylidenebutan-1-amine.

Molecular Properties

Compound Name3-methyl-1-piperidin-1-ium-1-ylidenebutan-1-amine
PubChem CID134858439
Molecular FormulaC10H21N2+
Molecular Weight169.29 g/mol
Exact Mass169.17
IUPAC Name3-methyl-1-piperidin-1-ium-1-ylidenebutan-1-amine
SMILESCC(C)CC(N)=[N+]1CCCCC1
InChIInChI=1S/C10H20N2/c1-9(2)8-10(11)12-6-4-3-5-7-12/h9,11H,3-8H2,1-2H3/p+1
InChIKeyPXNNZEKUCVGRAW-UHFFFAOYSA-O
XLogP1.59
TPSA29.03 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-piperidin-1-ium-1-ylidenebutan-1-amine?
The IUPAC name of 3-methyl-1-piperidin-1-ium-1-ylidenebutan-1-amine (CID 134858439) is 3-methyl-1-piperidin-1-ium-1-ylidenebutan-1-amine.
What is the SMILES notation for 3-methyl-1-piperidin-1-ium-1-ylidenebutan-1-amine?
The canonical SMILES for 3-methyl-1-piperidin-1-ium-1-ylidenebutan-1-amine is CC(C)CC(N)=[N+]1CCCCC1.
What is the InChIKey of 3-methyl-1-piperidin-1-ium-1-ylidenebutan-1-amine?
The InChIKey is PXNNZEKUCVGRAW-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H20N2/c1-9(2)8-10(11)12-6-4-3-5-7-12/h9,11H,3-8H2,1-2H3/p+1.
What are the key properties of 3-methyl-1-piperidin-1-ium-1-ylidenebutan-1-amine?
3-methyl-1-piperidin-1-ium-1-ylidenebutan-1-amine has a molecular weight of 169.29 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-piperidin-1-ium-1-ylidenebutan-1-amine is sourced from PubChem (CID 134858439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).