1-[3-(1,3-dihydroisoindol-2-ylmethyl)-4-hydroxyphenyl]ethanone

C17H17NO2 — CID 62206782

IUPAC1-[3-(1,3-dihydroisoindol-2-ylmethyl)-4-hydroxyphenyl]ethanone
SMILESCC(=O)c1ccc(O)c(CN2Cc3ccccc3C2)c1
InChIInChI=1S/C17H17NO2/c1-12(19)13-6-7-17(20)16(8-13)11-18-9-14-4-2-3-5-15(14)10-18/h2-8,20H,9-11H2,1H3
InChIKeyAQORCHYXXZEQTJ-UHFFFAOYSA-N
MW267.33 g/mol
LogP3.11
Rot. Bonds3

About 1-[3-(1,3-dihydroisoindol-2-ylmethyl)-4-hydroxyphenyl]ethanone

1-[3-(1,3-dihydroisoindol-2-ylmethyl)-4-hydroxyphenyl]ethanone (PubChem CID 62206782) has the molecular formula C17H17NO2 and a molecular weight of 267.33 g/mol. Its IUPAC name is 1-[3-(1,3-dihydroisoindol-2-ylmethyl)-4-hydroxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-(1,3-dihydroisoindol-2-ylmethyl)-4-hydroxyphenyl]ethanone
PubChem CID62206782
Molecular FormulaC17H17NO2
Molecular Weight267.33 g/mol
Exact Mass267.13
IUPAC Name1-[3-(1,3-dihydroisoindol-2-ylmethyl)-4-hydroxyphenyl]ethanone
SMILESCC(=O)c1ccc(O)c(CN2Cc3ccccc3C2)c1
InChIInChI=1S/C17H17NO2/c1-12(19)13-6-7-17(20)16(8-13)11-18-9-14-4-2-3-5-15(14)10-18/h2-8,20H,9-11H2,1H3
InChIKeyAQORCHYXXZEQTJ-UHFFFAOYSA-N
XLogP3.11
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-(1,3-dihydroisoindol-2-ylmethyl)phenol
CID 55050237
1-[3-(8-azaspiro[4.5]decan-8-ylmethyl)-4-hydroxyphenyl]ethanone
CID 63158386
1-[3-[(2,5-dimethylmorpholin-4-yl)methyl]-4-hydroxyphenyl]ethanone
CID 43788364
4-[(Z)-3-[4-hydroxy-3-(pyrrolidin-1-ylmethyl)phenyl]but-2-en-2-yl]-2-(pyrrolidin-1-ylmethyl)phenol
CID 46241970
1-[2-[[4-(aminomethyl)phenyl]methyl]-1,3-dihydroisoindol-5-yl]ethanone
CID 82164019
2-(5-acetyl-1,3-dihydroisoindol-2-yl)acetic acid
CID 82164001
4-[(E)-3-[4-hydroxy-3-(piperidin-1-ylmethyl)phenyl]but-2-en-2-yl]-2-(piperidin-1-ylmethyl)phenol
CID 46240602
methyl 2-[2-(1,3-dihydroisoindol-2-ylmethyl)phenyl]acetate
CID 115462844
4-[(5-acetyl-2-hydroxyphenyl)methyl]-3,3-dimethylpiperazin-2-one
CID 63606989
1-[9-[(5-tert-butyl-2-hydroxyphenyl)methyl]-2,9-diazabicyclo[9.4.0]pentadeca-1(15),11,13-trien-2-yl]ethanone
CID 133066302
1-[4-hydroxy-3-[[methyl(propan-2-yl)amino]methyl]phenyl]ethanone
CID 43788355
1-(2-pentyl-1,3-dihydroisoindol-5-yl)ethanone
CID 82163868

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-dihydroisoindol-2-ylmethyl)-4-hydroxyphenyl]ethanone?
The IUPAC name of 1-[3-(1,3-dihydroisoindol-2-ylmethyl)-4-hydroxyphenyl]ethanone (CID 62206782) is 1-[3-(1,3-dihydroisoindol-2-ylmethyl)-4-hydroxyphenyl]ethanone.
What is the SMILES notation for 1-[3-(1,3-dihydroisoindol-2-ylmethyl)-4-hydroxyphenyl]ethanone?
The canonical SMILES for 1-[3-(1,3-dihydroisoindol-2-ylmethyl)-4-hydroxyphenyl]ethanone is CC(=O)c1ccc(O)c(CN2Cc3ccccc3C2)c1.
What is the InChIKey of 1-[3-(1,3-dihydroisoindol-2-ylmethyl)-4-hydroxyphenyl]ethanone?
The InChIKey is AQORCHYXXZEQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2/c1-12(19)13-6-7-17(20)16(8-13)11-18-9-14-4-2-3-5-15(14)10-18/h2-8,20H,9-11H2,1H3.
What are the key properties of 1-[3-(1,3-dihydroisoindol-2-ylmethyl)-4-hydroxyphenyl]ethanone?
1-[3-(1,3-dihydroisoindol-2-ylmethyl)-4-hydroxyphenyl]ethanone has a molecular weight of 267.33 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-dihydroisoindol-2-ylmethyl)-4-hydroxyphenyl]ethanone is sourced from PubChem (CID 62206782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).