2-[[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]methyl]isoindole-1,3-dione

C18H17ClN2O3 — CID 168638063

IUPAC2-[[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1ccc(NCC(O)CCl)cc1
InChIInChI=1S/C18H17ClN2O3/c19-9-14(22)10-20-13-7-5-12(6-8-13)11-21-17(23)15-3-1-2-4-16(15)18(21)24/h1-8,14,20,22H,9-11H2
InChIKeyXHOIOPCWEADBFX-UHFFFAOYSA-N
MW344.80 g/mol
LogP2.49
Rot. Bonds6

About 2-[[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]methyl]isoindole-1,3-dione

2-[[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]methyl]isoindole-1,3-dione (PubChem CID 168638063) has the molecular formula C18H17ClN2O3 and a molecular weight of 344.80 g/mol. Its IUPAC name is 2-[[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]methyl]isoindole-1,3-dione
PubChem CID168638063
Molecular FormulaC18H17ClN2O3
Molecular Weight344.80 g/mol
Exact Mass344.09
IUPAC Name2-[[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1Cc1ccc(NCC(O)CCl)cc1
InChIInChI=1S/C18H17ClN2O3/c19-9-14(22)10-20-13-7-5-12(6-8-13)11-21-17(23)15-3-1-2-4-16(15)18(21)24/h1-8,14,20,22H,9-11H2
InChIKeyXHOIOPCWEADBFX-UHFFFAOYSA-N
XLogP2.49
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-anilino-2-hydroxypropyl)isoindole-1,3-dione
CID 45158358
2-[3-(4-bromoanilino)-2-hydroxypropyl]isoindole-1,3-dione
CID 15944902
2-[(2R)-3-(4-fluoroanilino)-2-hydroxypropyl]isoindole-1,3-dione
CID 177164418
1-chloro-3-[4-(4-phenylphenyl)anilino]propan-2-ol
CID 168636829
2-[2-hydroxy-3-(4-methoxyanilino)propyl]isoindole-1,3-dione
CID 171988818
1-chloro-3-(4-naphthalen-1-ylanilino)propan-2-ol
CID 168636588
2-[(4-phenylphenyl)methyl]isoindole-1,3-dione
CID 7663732
2-[(4-fluorophenyl)methyl]isoindole-1,3-dione
CID 2774444
2-[(4-methylphenyl)methyl]isoquinoline-1,3,4-trione
CID 177415175
4-[(1,3-dioxoisoindol-2-yl)methyl]-N-phenylbenzamide
CID 2995396
4-[(1,3-dioxoisoindol-2-yl)methyl]-N-(2-methylpropyl)benzamide
CID 32677765
(2R)-1-chloro-3-(4-fluoroanilino)propan-2-ol
CID 141225780

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]methyl]isoindole-1,3-dione?
The IUPAC name of 2-[[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]methyl]isoindole-1,3-dione (CID 168638063) is 2-[[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1Cc1ccc(NCC(O)CCl)cc1.
What is the InChIKey of 2-[[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]methyl]isoindole-1,3-dione?
The InChIKey is XHOIOPCWEADBFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3/c19-9-14(22)10-20-13-7-5-12(6-8-13)11-21-17(23)15-3-1-2-4-16(15)18(21)24/h1-8,14,20,22H,9-11H2.
What are the key properties of 2-[[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]methyl]isoindole-1,3-dione?
2-[[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]methyl]isoindole-1,3-dione has a molecular weight of 344.80 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]methyl]isoindole-1,3-dione is sourced from PubChem (CID 168638063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).