1-chloro-3-[3-(1,3-dihydroisoindol-2-yl)anilino]propan-2-ol

C17H19ClN2O — CID 168640261

IUPAC1-chloro-3-[3-(1,3-dihydroisoindol-2-yl)anilino]propan-2-ol
SMILESOC(CCl)CNc1cccc(N2Cc3ccccc3C2)c1
InChIInChI=1S/C17H19ClN2O/c18-9-17(21)10-19-15-6-3-7-16(8-15)20-11-13-4-1-2-5-14(13)12-20/h1-8,17,19,21H,9-12H2
InChIKeyGMGLNONGYBXRFZ-UHFFFAOYSA-N
MW302.81 g/mol
LogP3.22
Rot. Bonds5

About 1-chloro-3-[3-(1,3-dihydroisoindol-2-yl)anilino]propan-2-ol

1-chloro-3-[3-(1,3-dihydroisoindol-2-yl)anilino]propan-2-ol (PubChem CID 168640261) has the molecular formula C17H19ClN2O and a molecular weight of 302.81 g/mol. Its IUPAC name is 1-chloro-3-[3-(1,3-dihydroisoindol-2-yl)anilino]propan-2-ol.

Molecular Properties

Compound Name1-chloro-3-[3-(1,3-dihydroisoindol-2-yl)anilino]propan-2-ol
PubChem CID168640261
Molecular FormulaC17H19ClN2O
Molecular Weight302.81 g/mol
Exact Mass302.12
IUPAC Name1-chloro-3-[3-(1,3-dihydroisoindol-2-yl)anilino]propan-2-ol
SMILESOC(CCl)CNc1cccc(N2Cc3ccccc3C2)c1
InChIInChI=1S/C17H19ClN2O/c18-9-17(21)10-19-15-6-3-7-16(8-15)20-11-13-4-1-2-5-14(13)12-20/h1-8,17,19,21H,9-12H2
InChIKeyGMGLNONGYBXRFZ-UHFFFAOYSA-N
XLogP3.22
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.81
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]pyrrolidine-2,5-dione
CID 168638644
1-anilino-3-chloropropan-2-ol
CID 3640254
1-chloro-3-(3-iodoanilino)propan-2-ol
CID 168641034
1-chloro-3-(3-ethynylanilino)propan-2-ol
CID 168636271
1-chloro-3-[3-(hydroxymethyl)anilino]propan-2-ol
CID 168636282
1-chloro-3-(3-propan-2-ylanilino)propan-2-ol
CID 168640793
1-chloro-3-(3-methylsulfanylanilino)propan-2-ol
CID 168600816
1-chloro-3-[3-(piperidin-1-ylmethyl)anilino]propan-2-ol
CID 168636923
1-chloro-3-[3-(4-chlorophenyl)anilino]propan-2-ol
CID 168637298
N-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]benzamide
CID 168636757
1-chloro-3-[3-(4-methylpiperazin-1-yl)sulfonylanilino]propan-2-ol
CID 168638629
N-[3-[(3-chloro-2-hydroxypropyl)amino]phenyl]methanesulfonamide
CID 168636645

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[3-(1,3-dihydroisoindol-2-yl)anilino]propan-2-ol?
The IUPAC name of 1-chloro-3-[3-(1,3-dihydroisoindol-2-yl)anilino]propan-2-ol (CID 168640261) is 1-chloro-3-[3-(1,3-dihydroisoindol-2-yl)anilino]propan-2-ol.
What is the SMILES notation for 1-chloro-3-[3-(1,3-dihydroisoindol-2-yl)anilino]propan-2-ol?
The canonical SMILES for 1-chloro-3-[3-(1,3-dihydroisoindol-2-yl)anilino]propan-2-ol is OC(CCl)CNc1cccc(N2Cc3ccccc3C2)c1.
What is the InChIKey of 1-chloro-3-[3-(1,3-dihydroisoindol-2-yl)anilino]propan-2-ol?
The InChIKey is GMGLNONGYBXRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN2O/c18-9-17(21)10-19-15-6-3-7-16(8-15)20-11-13-4-1-2-5-14(13)12-20/h1-8,17,19,21H,9-12H2.
What are the key properties of 1-chloro-3-[3-(1,3-dihydroisoindol-2-yl)anilino]propan-2-ol?
1-chloro-3-[3-(1,3-dihydroisoindol-2-yl)anilino]propan-2-ol has a molecular weight of 302.81 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[3-(1,3-dihydroisoindol-2-yl)anilino]propan-2-ol is sourced from PubChem (CID 168640261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).