2-methyl-2-phenyl-1,3-dihydroisoindol-2-ium iodide

C15H16IN — CID 28105

IUPAC2-methyl-2-phenyl-1,3-dihydroisoindol-2-ium iodide
SMILESC[N+]1(c2ccccc2)Cc2ccccc2C1.[I-]
InChIInChI=1S/C15H16N.HI/c1-16(15-9-3-2-4-10-15)11-13-7-5-6-8-14(13)12-16;/h2-10H,11-12H2,1H3;1H/q+1;/p-1
InChIKeyUAQIEBKYFPGMNS-UHFFFAOYSA-M
MW337.20 g/mol
LogP0.34
Rot. Bonds1

About 2-methyl-2-phenyl-1,3-dihydroisoindol-2-ium iodide

2-methyl-2-phenyl-1,3-dihydroisoindol-2-ium iodide (PubChem CID 28105) has the molecular formula C15H16IN and a molecular weight of 337.20 g/mol. Its IUPAC name is 2-methyl-2-phenyl-1,3-dihydroisoindol-2-ium iodide.

Molecular Properties

Compound Name2-methyl-2-phenyl-1,3-dihydroisoindol-2-ium iodide
PubChem CID28105
Molecular FormulaC15H16IN
Molecular Weight337.20 g/mol
Exact Mass337.03
IUPAC Name2-methyl-2-phenyl-1,3-dihydroisoindol-2-ium iodide
SMILESC[N+]1(c2ccccc2)Cc2ccccc2C1.[I-]
InChIInChI=1S/C15H16N.HI/c1-16(15-9-3-2-4-10-15)11-13-7-5-6-8-14(13)12-16;/h2-10H,11-12H2,1H3;1H/q+1;/p-1
InChIKeyUAQIEBKYFPGMNS-UHFFFAOYSA-M
XLogP0.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

Aprindine
CID 2218
Aprindine Hydrochloride
CID 71413
N-Ethyl-N-benzylaniline
CID 7098
Phenbenzamine
CID 13751
1,3,3-Trimethyl-2-methyleneindoline
CID 8351
Histapyrrodine
CID 68122
N-Benzyl-N-ethyl-m-toluidine
CID 67076
4,4'-methylenebis[N,N-diethylaniline]
CID 67288
N-Methyl-N-phenylbenzylamine
CID 69191
1-Methyl-2,3-dihydro-1H-indole
CID 55830
Benzenemethanaminium, N,N-dimethyl-N-phenyl-, chloride (1:1)
CID 76668
1-Ethyl-2,3-dimethyl-2-phenylbenzimidazole
CID 3124417

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-phenyl-1,3-dihydroisoindol-2-ium iodide?
The IUPAC name of 2-methyl-2-phenyl-1,3-dihydroisoindol-2-ium iodide (CID 28105) is 2-methyl-2-phenyl-1,3-dihydroisoindol-2-ium iodide.
What is the SMILES notation for 2-methyl-2-phenyl-1,3-dihydroisoindol-2-ium iodide?
The canonical SMILES for 2-methyl-2-phenyl-1,3-dihydroisoindol-2-ium iodide is C[N+]1(c2ccccc2)Cc2ccccc2C1.[I-].
What is the InChIKey of 2-methyl-2-phenyl-1,3-dihydroisoindol-2-ium iodide?
The InChIKey is UAQIEBKYFPGMNS-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H16N.HI/c1-16(15-9-3-2-4-10-15)11-13-7-5-6-8-14(13)12-16;/h2-10H,11-12H2,1H3;1H/q+1;/p-1.
What are the key properties of 2-methyl-2-phenyl-1,3-dihydroisoindol-2-ium iodide?
2-methyl-2-phenyl-1,3-dihydroisoindol-2-ium iodide has a molecular weight of 337.20 g/mol, XLogP of 0.34, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-phenyl-1,3-dihydroisoindol-2-ium iodide is sourced from PubChem (CID 28105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).