N-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]aniline

C15H25N2+ — CID 3025140

IUPACN-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]aniline
SMILESCN(CC[N+]1(C)CCCCC1)c1ccccc1
InChIInChI=1S/C15H25N2/c1-16(15-9-5-3-6-10-15)11-14-17(2)12-7-4-8-13-17/h3,5-6,9-10H,4,7-8,11-14H2,1-2H3/q+1
InChIKeyOQVUVVRIWAAMKW-UHFFFAOYSA-N
MW233.38 g/mol
LogP2.75
Rot. Bonds4

About N-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]aniline

N-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]aniline (PubChem CID 3025140) has the molecular formula C15H25N2+ and a molecular weight of 233.38 g/mol. Its IUPAC name is N-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]aniline.

Molecular Properties

Compound NameN-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]aniline
PubChem CID3025140
Molecular FormulaC15H25N2+
Molecular Weight233.38 g/mol
Exact Mass233.20
IUPAC NameN-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]aniline
SMILESCN(CC[N+]1(C)CCCCC1)c1ccccc1
InChIInChI=1S/C15H25N2/c1-16(15-9-5-3-6-10-15)11-14-17(2)12-7-4-8-13-17/h3,5-6,9-10H,4,7-8,11-14H2,1-2H3/q+1
InChIKeyOQVUVVRIWAAMKW-UHFFFAOYSA-N
XLogP2.75
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.38
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]aniline?
The IUPAC name of N-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]aniline (CID 3025140) is N-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]aniline.
What is the SMILES notation for N-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]aniline?
The canonical SMILES for N-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]aniline is CN(CC[N+]1(C)CCCCC1)c1ccccc1.
What is the InChIKey of N-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]aniline?
The InChIKey is OQVUVVRIWAAMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N2/c1-16(15-9-5-3-6-10-15)11-14-17(2)12-7-4-8-13-17/h3,5-6,9-10H,4,7-8,11-14H2,1-2H3/q+1.
What are the key properties of N-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]aniline?
N-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]aniline has a molecular weight of 233.38 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[2-(1-methylpiperidin-1-ium-1-yl)ethyl]aniline is sourced from PubChem (CID 3025140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).