3-methyl-5-piperazin-4-ium-1-ylaniline

C11H18N3+ — CID 143600801

IUPAC3-methyl-5-piperazin-4-ium-1-ylaniline
SMILESCc1cc(N)cc(N2CC[NH2+]CC2)c1
InChIInChI=1S/C11H17N3/c1-9-6-10(12)8-11(7-9)14-4-2-13-3-5-14/h6-8,13H,2-5,12H2,1H3/p+1
InChIKeyVAGOTDYFZVHMEZ-UHFFFAOYSA-O
MW192.29 g/mol
LogP-0.04
Rot. Bonds1

About 3-methyl-5-piperazin-4-ium-1-ylaniline

3-methyl-5-piperazin-4-ium-1-ylaniline (PubChem CID 143600801) has the molecular formula C11H18N3+ and a molecular weight of 192.29 g/mol. Its IUPAC name is 3-methyl-5-piperazin-4-ium-1-ylaniline.

Molecular Properties

Compound Name3-methyl-5-piperazin-4-ium-1-ylaniline
PubChem CID143600801
Molecular FormulaC11H18N3+
Molecular Weight192.29 g/mol
Exact Mass192.15
IUPAC Name3-methyl-5-piperazin-4-ium-1-ylaniline
SMILESCc1cc(N)cc(N2CC[NH2+]CC2)c1
InChIInChI=1S/C11H17N3/c1-9-6-10(12)8-11(7-9)14-4-2-13-3-5-14/h6-8,13H,2-5,12H2,1H3/p+1
InChIKeyVAGOTDYFZVHMEZ-UHFFFAOYSA-O
XLogP-0.04
TPSA45.87 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.29
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-piperazin-4-ium-1-ylaniline?
The IUPAC name of 3-methyl-5-piperazin-4-ium-1-ylaniline (CID 143600801) is 3-methyl-5-piperazin-4-ium-1-ylaniline.
What is the SMILES notation for 3-methyl-5-piperazin-4-ium-1-ylaniline?
The canonical SMILES for 3-methyl-5-piperazin-4-ium-1-ylaniline is Cc1cc(N)cc(N2CC[NH2+]CC2)c1.
What is the InChIKey of 3-methyl-5-piperazin-4-ium-1-ylaniline?
The InChIKey is VAGOTDYFZVHMEZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H17N3/c1-9-6-10(12)8-11(7-9)14-4-2-13-3-5-14/h6-8,13H,2-5,12H2,1H3/p+1.
What are the key properties of 3-methyl-5-piperazin-4-ium-1-ylaniline?
3-methyl-5-piperazin-4-ium-1-ylaniline has a molecular weight of 192.29 g/mol, XLogP of -0.04, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-piperazin-4-ium-1-ylaniline is sourced from PubChem (CID 143600801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).