1-benzyl-1-methylpiperidin-1-ium-3-amine

C13H21N2+ — CID 123333567

IUPAC1-benzyl-1-methylpiperidin-1-ium-3-amine
SMILESC[N+]1(Cc2ccccc2)CCCC(N)C1
InChIInChI=1S/C13H21N2/c1-15(9-5-8-13(14)11-15)10-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11,14H2,1H3/q+1
InChIKeyXVMKMNSRHFYHLM-UHFFFAOYSA-N
MW205.33 g/mol
LogP1.75
Rot. Bonds2

About 1-benzyl-1-methylpiperidin-1-ium-3-amine

1-benzyl-1-methylpiperidin-1-ium-3-amine (PubChem CID 123333567) has the molecular formula C13H21N2+ and a molecular weight of 205.33 g/mol. Its IUPAC name is 1-benzyl-1-methylpiperidin-1-ium-3-amine.

Molecular Properties

Compound Name1-benzyl-1-methylpiperidin-1-ium-3-amine
PubChem CID123333567
Molecular FormulaC13H21N2+
Molecular Weight205.33 g/mol
Exact Mass205.17
IUPAC Name1-benzyl-1-methylpiperidin-1-ium-3-amine
SMILESC[N+]1(Cc2ccccc2)CCCC(N)C1
InChIInChI=1S/C13H21N2/c1-15(9-5-8-13(14)11-15)10-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11,14H2,1H3/q+1
InChIKeyXVMKMNSRHFYHLM-UHFFFAOYSA-N
XLogP1.75
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.33
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-benzyl-1-methylpiperidin-1-ium-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R)-1-benzyl-1-oxidopyrrolidin-1-ium-3-amine
CID 141184855
(1-benzyl-1-methylpiperidin-1-ium-4-yl)methanol
CID 59019158
N-[(1R,3R)-1-benzyl-1-methylpiperidin-1-ium-3-yl]-2,2-diphenylacetamide
CID 129278550
[4-(1-benzyl-1-methylpiperidin-1-ium-3-yl)oxyphenyl]-phenylazanium
CID 58393197
1-benzyl-1-methylpiperidin-1-ium perchlorate
CID 71388575
1-methyl-2-[4-[(1-methylpyrrolidin-1-ium-1-yl)methyl]phenyl]-1-(2-phenylethyl)pyrrolidin-1-ium
CID 166930456
(3aS,6aS)-5-benzyl-5-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-ium
CID 163790789
1-benzyl-1,2,5-trimethylpyrrolidin-1-ium
CID 89308180
cycloheptanamine;phenylmethanamine
CID 162192852
2-benzyl-2-methyl-3,4-dihydro-1H-isoquinolin-2-ium iodide
CID 13211620
(3R)-3-benzylcyclohexan-1-amine
CID 168960646
1-benzyl-1-methylpiperidin-1-ium;1-methyl-1-azoniatricyclo[9.2.2.13,7]hexadeca-3,5,7(16)-triene;dihydroxide
CID 139666094

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-methylpiperidin-1-ium-3-amine?
The IUPAC name of 1-benzyl-1-methylpiperidin-1-ium-3-amine (CID 123333567) is 1-benzyl-1-methylpiperidin-1-ium-3-amine.
What is the SMILES notation for 1-benzyl-1-methylpiperidin-1-ium-3-amine?
The canonical SMILES for 1-benzyl-1-methylpiperidin-1-ium-3-amine is C[N+]1(Cc2ccccc2)CCCC(N)C1.
What is the InChIKey of 1-benzyl-1-methylpiperidin-1-ium-3-amine?
The InChIKey is XVMKMNSRHFYHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N2/c1-15(9-5-8-13(14)11-15)10-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11,14H2,1H3/q+1.
What are the key properties of 1-benzyl-1-methylpiperidin-1-ium-3-amine?
1-benzyl-1-methylpiperidin-1-ium-3-amine has a molecular weight of 205.33 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-methylpiperidin-1-ium-3-amine is sourced from PubChem (CID 123333567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).