2-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]isoindole-1,3-dione

C18H18N2O3 — CID 168517893

IUPAC2-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]isoindole-1,3-dione
SMILESCN(CCO)Cc1cccc(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C18H18N2O3/c1-19(9-10-21)12-13-5-4-6-14(11-13)20-17(22)15-7-2-3-8-16(15)18(20)23/h2-8,11,21H,9-10,12H2,1H3
InChIKeyMMJHWVMQEMWUFD-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.91
Rot. Bonds5

About 2-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]isoindole-1,3-dione

2-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]isoindole-1,3-dione (PubChem CID 168517893) has the molecular formula C18H18N2O3 and a molecular weight of 310.35 g/mol. Its IUPAC name is 2-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]isoindole-1,3-dione
PubChem CID168517893
Molecular FormulaC18H18N2O3
Molecular Weight310.35 g/mol
Exact Mass310.13
IUPAC Name2-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]isoindole-1,3-dione
SMILESCN(CCO)Cc1cccc(N2C(=O)c3ccccc3C2=O)c1
InChIInChI=1S/C18H18N2O3/c1-19(9-10-21)12-13-5-4-6-14(11-13)20-17(22)15-7-2-3-8-16(15)18(20)23/h2-8,11,21H,9-10,12H2,1H3
InChIKeyMMJHWVMQEMWUFD-UHFFFAOYSA-N
XLogP1.91
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(3-hydroxypropyl)phenyl]isoindole-1,3-dione
CID 90079550
2-[3-[(3-methylphenyl)methyl]phenyl]isoindole-1,3-dione
CID 164982744
2-[3-(hydroxymethyl)phenyl]-5-methylisoindole-1,3-dione
CID 61207714
2-[3-(hydroxymethyl)phenyl]benzo[de]isoquinoline-1,3-dione
CID 102469897
2-[methyl-[(4-phenylphenyl)methyl]amino]ethanol
CID 60683589
2-[3-(4-fluorophenyl)phenyl]isoindole-1,3-dione
CID 168517354
2-[3-(aminomethyl)phenyl]-3-methylideneisoindol-1-one
CID 63254739
2-[3-(3-hydroxyprop-1-ynyl)phenyl]isoindole-1,3-dione
CID 60815166
2-[3-[(1S)-1-hydroxypropyl]phenyl]isoindole-1,3-dione
CID 67860386
[3-(1,3-dioxoisoindol-2-yl)phenyl]boronic acid
CID 68786038
2-[3-[(2-chlorophenoxy)methyl]phenyl]isoindole-1,3-dione
CID 168518591
ethane;2-[3-(hydroperoxymethyl)phenyl]benzo[de]isoquinoline-1,3-dione
CID 91034571

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]isoindole-1,3-dione (CID 168517893) is 2-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]isoindole-1,3-dione is CN(CCO)Cc1cccc(N2C(=O)c3ccccc3C2=O)c1.
What is the InChIKey of 2-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]isoindole-1,3-dione?
The InChIKey is MMJHWVMQEMWUFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3/c1-19(9-10-21)12-13-5-4-6-14(11-13)20-17(22)15-7-2-3-8-16(15)18(20)23/h2-8,11,21H,9-10,12H2,1H3.
What are the key properties of 2-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]isoindole-1,3-dione?
2-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]isoindole-1,3-dione has a molecular weight of 310.35 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 168517893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).