2-(2,4-dimethylphenyl)-3H-isoindol-2-ium-1-amine

C16H17N2+ — CID 18830101

IUPAC2-(2,4-dimethylphenyl)-3H-isoindol-2-ium-1-amine
SMILESCc1ccc([N+]2=C(N)c3ccccc3C2)c(C)c1
InChIInChI=1S/C16H16N2/c1-11-7-8-15(12(2)9-11)18-10-13-5-3-4-6-14(13)16(18)17/h3-9,17H,10H2,1-2H3/p+1
InChIKeyPXAGIDVMJJQOMZ-UHFFFAOYSA-O
MW237.33 g/mol
LogP2.87
Rot. Bonds1

About 2-(2,4-dimethylphenyl)-3H-isoindol-2-ium-1-amine

2-(2,4-dimethylphenyl)-3H-isoindol-2-ium-1-amine (PubChem CID 18830101) has the molecular formula C16H17N2+ and a molecular weight of 237.33 g/mol. Its IUPAC name is 2-(2,4-dimethylphenyl)-3H-isoindol-2-ium-1-amine.

Molecular Properties

Compound Name2-(2,4-dimethylphenyl)-3H-isoindol-2-ium-1-amine
PubChem CID18830101
Molecular FormulaC16H17N2+
Molecular Weight237.33 g/mol
Exact Mass237.14
IUPAC Name2-(2,4-dimethylphenyl)-3H-isoindol-2-ium-1-amine
SMILESCc1ccc([N+]2=C(N)c3ccccc3C2)c(C)c1
InChIInChI=1S/C16H16N2/c1-11-7-8-15(12(2)9-11)18-10-13-5-3-4-6-14(13)16(18)17/h3-9,17H,10H2,1-2H3/p+1
InChIKeyPXAGIDVMJJQOMZ-UHFFFAOYSA-O
XLogP2.87
TPSA29.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.33
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethylphenyl)-3H-isoindol-2-ium-1-amine?
The IUPAC name of 2-(2,4-dimethylphenyl)-3H-isoindol-2-ium-1-amine (CID 18830101) is 2-(2,4-dimethylphenyl)-3H-isoindol-2-ium-1-amine.
What is the SMILES notation for 2-(2,4-dimethylphenyl)-3H-isoindol-2-ium-1-amine?
The canonical SMILES for 2-(2,4-dimethylphenyl)-3H-isoindol-2-ium-1-amine is Cc1ccc([N+]2=C(N)c3ccccc3C2)c(C)c1.
What is the InChIKey of 2-(2,4-dimethylphenyl)-3H-isoindol-2-ium-1-amine?
The InChIKey is PXAGIDVMJJQOMZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H16N2/c1-11-7-8-15(12(2)9-11)18-10-13-5-3-4-6-14(13)16(18)17/h3-9,17H,10H2,1-2H3/p+1.
What are the key properties of 2-(2,4-dimethylphenyl)-3H-isoindol-2-ium-1-amine?
2-(2,4-dimethylphenyl)-3H-isoindol-2-ium-1-amine has a molecular weight of 237.33 g/mol, XLogP of 2.87, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethylphenyl)-3H-isoindol-2-ium-1-amine is sourced from PubChem (CID 18830101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).