(4-cyclohexa-2,4-dien-1-ylphenyl)-methylazanium

C13H16N+ — CID 145025036

IUPAC(4-cyclohexa-2,4-dien-1-ylphenyl)-methylazanium
SMILESC[NH2+]c1ccc(C2C=CC=CC2)cc1
InChIInChI=1S/C13H15N/c1-14-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-5,7-11,14H,6H2,1H3/p+1
InChIKeyYPASOBFAWKPUQG-UHFFFAOYSA-O
MW186.28 g/mol
LogP2.11
Rot. Bonds2

About (4-cyclohexa-2,4-dien-1-ylphenyl)-methylazanium

(4-cyclohexa-2,4-dien-1-ylphenyl)-methylazanium (PubChem CID 145025036) has the molecular formula C13H16N+ and a molecular weight of 186.28 g/mol. Its IUPAC name is (4-cyclohexa-2,4-dien-1-ylphenyl)-methylazanium.

Molecular Properties

Compound Name(4-cyclohexa-2,4-dien-1-ylphenyl)-methylazanium
PubChem CID145025036
Molecular FormulaC13H16N+
Molecular Weight186.28 g/mol
Exact Mass186.13
IUPAC Name(4-cyclohexa-2,4-dien-1-ylphenyl)-methylazanium
SMILESC[NH2+]c1ccc(C2C=CC=CC2)cc1
InChIInChI=1S/C13H15N/c1-14-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-5,7-11,14H,6H2,1H3/p+1
InChIKeyYPASOBFAWKPUQG-UHFFFAOYSA-O
XLogP2.11
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-cyclohexa-2,4-dien-1-ylphenyl)-methylazanium?
The IUPAC name of (4-cyclohexa-2,4-dien-1-ylphenyl)-methylazanium (CID 145025036) is (4-cyclohexa-2,4-dien-1-ylphenyl)-methylazanium.
What is the SMILES notation for (4-cyclohexa-2,4-dien-1-ylphenyl)-methylazanium?
The canonical SMILES for (4-cyclohexa-2,4-dien-1-ylphenyl)-methylazanium is C[NH2+]c1ccc(C2C=CC=CC2)cc1.
What is the InChIKey of (4-cyclohexa-2,4-dien-1-ylphenyl)-methylazanium?
The InChIKey is YPASOBFAWKPUQG-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H15N/c1-14-13-9-7-12(8-10-13)11-5-3-2-4-6-11/h2-5,7-11,14H,6H2,1H3/p+1.
What are the key properties of (4-cyclohexa-2,4-dien-1-ylphenyl)-methylazanium?
(4-cyclohexa-2,4-dien-1-ylphenyl)-methylazanium has a molecular weight of 186.28 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexa-2,4-dien-1-ylphenyl)-methylazanium is sourced from PubChem (CID 145025036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).