2-[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

C17H21ClN2O3 — CID 168639283

IUPAC2-[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1c1ccc(NCC(O)CCl)cc1
InChIInChI=1S/C17H21ClN2O3/c18-9-13(21)10-19-11-5-7-12(8-6-11)20-16(22)14-3-1-2-4-15(14)17(20)23/h5-8,13-15,19,21H,1-4,9-10H2
InChIKeySRHVHBGXIBPVFX-UHFFFAOYSA-N
MW336.82 g/mol
LogP2.38
Rot. Bonds5

About 2-[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione

2-[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (PubChem CID 168639283) has the molecular formula C17H21ClN2O3 and a molecular weight of 336.82 g/mol. Its IUPAC name is 2-[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
PubChem CID168639283
Molecular FormulaC17H21ClN2O3
Molecular Weight336.82 g/mol
Exact Mass336.12
IUPAC Name2-[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
SMILESO=C1C2CCCCC2C(=O)N1c1ccc(NCC(O)CCl)cc1
InChIInChI=1S/C17H21ClN2O3/c18-9-13(21)10-19-11-5-7-12(8-6-11)20-16(22)14-3-1-2-4-15(14)17(20)23/h5-8,13-15,19,21H,1-4,9-10H2
InChIKeySRHVHBGXIBPVFX-UHFFFAOYSA-N
XLogP2.38
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 52.38
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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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The IUPAC name of 2-[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione (CID 168639283) is 2-[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione.
What is the SMILES notation for 2-[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The canonical SMILES for 2-[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is O=C1C2CCCCC2C(=O)N1c1ccc(NCC(O)CCl)cc1.
What is the InChIKey of 2-[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
The InChIKey is SRHVHBGXIBPVFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O3/c18-9-13(21)10-19-11-5-7-12(8-6-11)20-16(22)14-3-1-2-4-15(14)17(20)23/h5-8,13-15,19,21H,1-4,9-10H2.
What are the key properties of 2-[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione?
2-[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione has a molecular weight of 336.82 g/mol, XLogP of 2.38, 5 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]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione is sourced from PubChem (CID 168639283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).