2-benzyl-3-(2-hydroxyethyl)-1,3-dihydroisoindole-1-carbaldehyde

C18H19NO2 — CID 174569973

IUPAC2-benzyl-3-(2-hydroxyethyl)-1,3-dihydroisoindole-1-carbaldehyde
SMILESO=CC1c2ccccc2C(CCO)N1Cc1ccccc1
InChIInChI=1S/C18H19NO2/c20-11-10-17-15-8-4-5-9-16(15)18(13-21)19(17)12-14-6-2-1-3-7-14/h1-9,13,17-18,20H,10-12H2
InChIKeyRTYMKHJRFGAPGB-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.87
Rot. Bonds5

About 2-benzyl-3-(2-hydroxyethyl)-1,3-dihydroisoindole-1-carbaldehyde

2-benzyl-3-(2-hydroxyethyl)-1,3-dihydroisoindole-1-carbaldehyde (PubChem CID 174569973) has the molecular formula C18H19NO2 and a molecular weight of 281.36 g/mol. Its IUPAC name is 2-benzyl-3-(2-hydroxyethyl)-1,3-dihydroisoindole-1-carbaldehyde.

Molecular Properties

Compound Name2-benzyl-3-(2-hydroxyethyl)-1,3-dihydroisoindole-1-carbaldehyde
PubChem CID174569973
Molecular FormulaC18H19NO2
Molecular Weight281.36 g/mol
Exact Mass281.14
IUPAC Name2-benzyl-3-(2-hydroxyethyl)-1,3-dihydroisoindole-1-carbaldehyde
SMILESO=CC1c2ccccc2C(CCO)N1Cc1ccccc1
InChIInChI=1S/C18H19NO2/c20-11-10-17-15-8-4-5-9-16(15)18(13-21)19(17)12-14-6-2-1-3-7-14/h1-9,13,17-18,20H,10-12H2
InChIKeyRTYMKHJRFGAPGB-UHFFFAOYSA-N
XLogP2.87
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-2-(2-chlorophenyl)-2,4-dihydro-1,3-benzothiazine-4-carbaldehyde
CID 174769497
(5S)-4-benzyl-5-(2-hydroxyethyl)-2-methylmorpholine-3-carbaldehyde
CID 174783226
(6R)-1-benzyl-6-(hydroxymethyl)piperazine-2-carbaldehyde
CID 174668948
1-benzyl-6-(hydroxymethyl)piperazine-2-carbaldehyde
CID 174668949
2-benzyl-3,3-dimethyl-1H-isoindole-1-carbaldehyde
CID 174540012
9-benzyl-9-azabicyclo[3.3.1]nonane-3-carbaldehyde
CID 171936331
1-benzyl-4-methylazetidine-2-carbaldehyde
CID 59908727
[(2R,6S)-1-benzyl-6-(hydroxymethyl)piperidin-2-yl](113C)methanol
CID 59404485
[(2S,6R)-1-benzyl-6-(hydroxymethyl)piperazin-2-yl]methanol
CID 163511125
1-benzyl-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol
CID 67340937
1-benzylpiperidine-2,6-dicarboxylic acid;hydrochloride
CID 67045968
(2S)-1-benzylpyrrolidine-2,5-dicarboxylic acid
CID 175511692

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(2-hydroxyethyl)-1,3-dihydroisoindole-1-carbaldehyde?
The IUPAC name of 2-benzyl-3-(2-hydroxyethyl)-1,3-dihydroisoindole-1-carbaldehyde (CID 174569973) is 2-benzyl-3-(2-hydroxyethyl)-1,3-dihydroisoindole-1-carbaldehyde.
What is the SMILES notation for 2-benzyl-3-(2-hydroxyethyl)-1,3-dihydroisoindole-1-carbaldehyde?
The canonical SMILES for 2-benzyl-3-(2-hydroxyethyl)-1,3-dihydroisoindole-1-carbaldehyde is O=CC1c2ccccc2C(CCO)N1Cc1ccccc1.
What is the InChIKey of 2-benzyl-3-(2-hydroxyethyl)-1,3-dihydroisoindole-1-carbaldehyde?
The InChIKey is RTYMKHJRFGAPGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO2/c20-11-10-17-15-8-4-5-9-16(15)18(13-21)19(17)12-14-6-2-1-3-7-14/h1-9,13,17-18,20H,10-12H2.
What are the key properties of 2-benzyl-3-(2-hydroxyethyl)-1,3-dihydroisoindole-1-carbaldehyde?
2-benzyl-3-(2-hydroxyethyl)-1,3-dihydroisoindole-1-carbaldehyde has a molecular weight of 281.36 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(2-hydroxyethyl)-1,3-dihydroisoindole-1-carbaldehyde is sourced from PubChem (CID 174569973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).