(3-aminophenyl)-trimethylazanium

C9H15N2+ — CID 5579

IUPAC(3-aminophenyl)-trimethylazanium
SMILESC[N+](C)(C)c1cccc(N)c1
InChIInChI=1S/C9H15N2/c1-11(2,3)9-6-4-5-8(10)7-9/h4-7H,10H2,1-3H3/q+1
InChIKeyLMLUMAXYHUEBJH-UHFFFAOYSA-N
MW151.23 g/mol
LogP1.47
Rot. Bonds1

About (3-aminophenyl)-trimethylazanium

(3-aminophenyl)-trimethylazanium (PubChem CID 5579) has the molecular formula C9H15N2+ and a molecular weight of 151.23 g/mol. Its IUPAC name is (3-aminophenyl)-trimethylazanium.

Molecular Properties

Compound Name(3-aminophenyl)-trimethylazanium
PubChem CID5579
Molecular FormulaC9H15N2+
Molecular Weight151.23 g/mol
Exact Mass151.12
IUPAC Name(3-aminophenyl)-trimethylazanium
SMILESC[N+](C)(C)c1cccc(N)c1
InChIInChI=1S/C9H15N2/c1-11(2,3)9-6-4-5-8(10)7-9/h4-7H,10H2,1-3H3/q+1
InChIKeyLMLUMAXYHUEBJH-UHFFFAOYSA-N
XLogP1.47
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.23
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-aminophenyl)-trimethylazanium?
The IUPAC name of (3-aminophenyl)-trimethylazanium (CID 5579) is (3-aminophenyl)-trimethylazanium.
What is the SMILES notation for (3-aminophenyl)-trimethylazanium?
The canonical SMILES for (3-aminophenyl)-trimethylazanium is C[N+](C)(C)c1cccc(N)c1.
What is the InChIKey of (3-aminophenyl)-trimethylazanium?
The InChIKey is LMLUMAXYHUEBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N2/c1-11(2,3)9-6-4-5-8(10)7-9/h4-7H,10H2,1-3H3/q+1.
What are the key properties of (3-aminophenyl)-trimethylazanium?
(3-aminophenyl)-trimethylazanium has a molecular weight of 151.23 g/mol, XLogP of 1.47, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminophenyl)-trimethylazanium is sourced from PubChem (CID 5579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).