4-[(3-chloro-2-hydroxypropyl)amino]-5-methyl-2,3-dihydroisoindol-1-one

C12H15ClN2O2 — CID 168639767

IUPAC4-[(3-chloro-2-hydroxypropyl)amino]-5-methyl-2,3-dihydroisoindol-1-one
SMILESCc1ccc2c(c1NCC(O)CCl)CNC2=O
InChIInChI=1S/C12H15ClN2O2/c1-7-2-3-9-10(6-15-12(9)17)11(7)14-5-8(16)4-13/h2-3,8,14,16H,4-6H2,1H3,(H,15,17)
InChIKeyBBWVFOOQLDPRHC-UHFFFAOYSA-N
MW254.72 g/mol
LogP1.25
Rot. Bonds4

About 4-[(3-chloro-2-hydroxypropyl)amino]-5-methyl-2,3-dihydroisoindol-1-one

4-[(3-chloro-2-hydroxypropyl)amino]-5-methyl-2,3-dihydroisoindol-1-one (PubChem CID 168639767) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is 4-[(3-chloro-2-hydroxypropyl)amino]-5-methyl-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name4-[(3-chloro-2-hydroxypropyl)amino]-5-methyl-2,3-dihydroisoindol-1-one
PubChem CID168639767
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name4-[(3-chloro-2-hydroxypropyl)amino]-5-methyl-2,3-dihydroisoindol-1-one
SMILESCc1ccc2c(c1NCC(O)CCl)CNC2=O
InChIInChI=1S/C12H15ClN2O2/c1-7-2-3-9-10(6-15-12(9)17)11(7)14-5-8(16)4-13/h2-3,8,14,16H,4-6H2,1H3,(H,15,17)
InChIKeyBBWVFOOQLDPRHC-UHFFFAOYSA-N
XLogP1.25
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-chloro-2-hydroxypropyl)amino]-2-methylanthracene-9,10-dione
CID 168640682
4,5-dimethyl-2,3-dihydroisoindol-1-one
CID 57076044
6-[(3-chloro-2-hydroxypropyl)amino]-4-fluoro-2,3-dihydroisoindol-1-one
CID 168640025
8-[(3-chloro-2-hydroxypropyl)amino]-2,4-dihydro-1H-isoquinolin-3-one
CID 168640185
N-[3-[(3-chloro-2-hydroxypropyl)amino]-2,6-dimethylphenyl]acetamide
CID 168638082
6-[(3-chloro-2-hydroxypropyl)amino]-4,4-dimethyl-1,2-dihydroisoquinolin-3-one
CID 168640091
2-chloro-3-[(3-chloro-2-hydroxypropyl)amino]-6-methylphenol
CID 168640691
4-(2-methylphenyl)-2,3-dihydroisoindol-1-one
CID 172876033
3-[(3-chloro-2-hydroxypropyl)amino]-4-methyl-N-(2-methylpropyl)benzamide
CID 168637118
2,3-dichloro-1-[(3-chloro-2-hydroxypropyl)amino]-4-hydroxyanthracene-9,10-dione
CID 168639535
1-chloro-3-[2-(3,4-dimethylphenyl)anilino]propan-2-ol
CID 168639685
ethyl 4-[(3-chloro-2-hydroxypropyl)amino]benzoate
CID 168600820

Frequently Asked Questions

What is the IUPAC name of 4-[(3-chloro-2-hydroxypropyl)amino]-5-methyl-2,3-dihydroisoindol-1-one?
The IUPAC name of 4-[(3-chloro-2-hydroxypropyl)amino]-5-methyl-2,3-dihydroisoindol-1-one (CID 168639767) is 4-[(3-chloro-2-hydroxypropyl)amino]-5-methyl-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 4-[(3-chloro-2-hydroxypropyl)amino]-5-methyl-2,3-dihydroisoindol-1-one?
The canonical SMILES for 4-[(3-chloro-2-hydroxypropyl)amino]-5-methyl-2,3-dihydroisoindol-1-one is Cc1ccc2c(c1NCC(O)CCl)CNC2=O.
What is the InChIKey of 4-[(3-chloro-2-hydroxypropyl)amino]-5-methyl-2,3-dihydroisoindol-1-one?
The InChIKey is BBWVFOOQLDPRHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c1-7-2-3-9-10(6-15-12(9)17)11(7)14-5-8(16)4-13/h2-3,8,14,16H,4-6H2,1H3,(H,15,17).
What are the key properties of 4-[(3-chloro-2-hydroxypropyl)amino]-5-methyl-2,3-dihydroisoindol-1-one?
4-[(3-chloro-2-hydroxypropyl)amino]-5-methyl-2,3-dihydroisoindol-1-one has a molecular weight of 254.72 g/mol, XLogP of 1.25, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-2-hydroxypropyl)amino]-5-methyl-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 168639767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).