2-[1-(1,3-dihydroisoindol-2-yl)ethyl]-5-methylphenol

C17H19NO — CID 82979195

IUPAC2-[1-(1,3-dihydroisoindol-2-yl)ethyl]-5-methylphenol
SMILESCc1ccc(C(C)N2Cc3ccccc3C2)c(O)c1
InChIInChI=1S/C17H19NO/c1-12-7-8-16(17(19)9-12)13(2)18-10-14-5-3-4-6-15(14)11-18/h3-9,13,19H,10-11H2,1-2H3
InChIKeyIPAFDGPIZWDBRU-UHFFFAOYSA-N
MW253.35 g/mol
LogP3.78
Rot. Bonds2

About 2-[1-(1,3-dihydroisoindol-2-yl)ethyl]-5-methylphenol

2-[1-(1,3-dihydroisoindol-2-yl)ethyl]-5-methylphenol (PubChem CID 82979195) has the molecular formula C17H19NO and a molecular weight of 253.35 g/mol. Its IUPAC name is 2-[1-(1,3-dihydroisoindol-2-yl)ethyl]-5-methylphenol.

Molecular Properties

Compound Name2-[1-(1,3-dihydroisoindol-2-yl)ethyl]-5-methylphenol
PubChem CID82979195
Molecular FormulaC17H19NO
Molecular Weight253.35 g/mol
Exact Mass253.15
IUPAC Name2-[1-(1,3-dihydroisoindol-2-yl)ethyl]-5-methylphenol
SMILESCc1ccc(C(C)N2Cc3ccccc3C2)c(O)c1
InChIInChI=1S/C17H19NO/c1-12-7-8-16(17(19)9-12)13(2)18-10-14-5-3-4-6-15(14)11-18/h3-9,13,19H,10-11H2,1-2H3
InChIKeyIPAFDGPIZWDBRU-UHFFFAOYSA-N
XLogP3.78
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

5-methyl-2-[1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]phenol
CID 82965331
5-methyl-2-[(1R)-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171294351
2-[1-[4-(dimethylamino)piperidin-1-yl]ethyl]-5-methylphenol
CID 82977653
2-[1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]phenol
CID 82979640
2-[1-(3-azaspiro[5.5]undecan-3-yl)ethyl]-5-methylphenol
CID 82959418
5-methyl-2-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]phenol
CID 82979303
2-[1-(3,3-dimethylpiperidin-1-yl)ethyl]-5-methylphenol
CID 82980851
2-[1-(2-ethylmorpholin-4-yl)ethyl]-5-methylphenol
CID 82976718
2-[1-(4-tert-butylazepan-1-yl)ethyl]-5-methylphenol
CID 82965233
5-methyl-2-propan-2-ylphenol;zinc
CID 160855786
bis(5-methyl-2-propan-2-ylphenol);dihydroiodide
CID 69164517
cobalt;bis(5-methyl-2-propan-2-ylphenol)
CID 156896903

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1,3-dihydroisoindol-2-yl)ethyl]-5-methylphenol?
The IUPAC name of 2-[1-(1,3-dihydroisoindol-2-yl)ethyl]-5-methylphenol (CID 82979195) is 2-[1-(1,3-dihydroisoindol-2-yl)ethyl]-5-methylphenol.
What is the SMILES notation for 2-[1-(1,3-dihydroisoindol-2-yl)ethyl]-5-methylphenol?
The canonical SMILES for 2-[1-(1,3-dihydroisoindol-2-yl)ethyl]-5-methylphenol is Cc1ccc(C(C)N2Cc3ccccc3C2)c(O)c1.
What is the InChIKey of 2-[1-(1,3-dihydroisoindol-2-yl)ethyl]-5-methylphenol?
The InChIKey is IPAFDGPIZWDBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO/c1-12-7-8-16(17(19)9-12)13(2)18-10-14-5-3-4-6-15(14)11-18/h3-9,13,19H,10-11H2,1-2H3.
What are the key properties of 2-[1-(1,3-dihydroisoindol-2-yl)ethyl]-5-methylphenol?
2-[1-(1,3-dihydroisoindol-2-yl)ethyl]-5-methylphenol has a molecular weight of 253.35 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1,3-dihydroisoindol-2-yl)ethyl]-5-methylphenol is sourced from PubChem (CID 82979195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).