1-(5-amino-1,3-dihydroisoindol-2-yl)-2-methylpropan-1-one

C12H16N2O — CID 66000085

IUPAC1-(5-amino-1,3-dihydroisoindol-2-yl)-2-methylpropan-1-one
SMILESCC(C)C(=O)N1Cc2ccc(N)cc2C1
InChIInChI=1S/C12H16N2O/c1-8(2)12(15)14-6-9-3-4-11(13)5-10(9)7-14/h3-5,8H,6-7,13H2,1-2H3
InChIKeyOXPMDYLNPCXSBI-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.77
Rot. Bonds1

About 1-(5-amino-1,3-dihydroisoindol-2-yl)-2-methylpropan-1-one

1-(5-amino-1,3-dihydroisoindol-2-yl)-2-methylpropan-1-one (PubChem CID 66000085) has the molecular formula C12H16N2O and a molecular weight of 204.27 g/mol. Its IUPAC name is 1-(5-amino-1,3-dihydroisoindol-2-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(5-amino-1,3-dihydroisoindol-2-yl)-2-methylpropan-1-one
PubChem CID66000085
Molecular FormulaC12H16N2O
Molecular Weight204.27 g/mol
Exact Mass204.13
IUPAC Name1-(5-amino-1,3-dihydroisoindol-2-yl)-2-methylpropan-1-one
SMILESCC(C)C(=O)N1Cc2ccc(N)cc2C1
InChIInChI=1S/C12H16N2O/c1-8(2)12(15)14-6-9-3-4-11(13)5-10(9)7-14/h3-5,8H,6-7,13H2,1-2H3
InChIKeyOXPMDYLNPCXSBI-UHFFFAOYSA-N
XLogP1.77
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5-amino-1,3-dihydroisoindol-2-yl)-2-methyl-3-methylsulfanylpropan-1-one
CID 114221708
(5-amino-1,3-dihydroisoindol-2-yl)-(4-propan-2-ylphenyl)methanone
CID 66000487
1-(8-amino-1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethanone
CID 70564314
(5-amino-1,3-dihydroisoindol-2-yl)-(3,5-dibromophenyl)methanone
CID 107971057
1-[5-[furan-2-yl(hydroxy)methyl]-1,3-dihydroisoindol-2-yl]-2-methylpropan-1-one
CID 82175351
1-(7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one
CID 165136223
(5-amino-1,3-dihydroisoindol-2-yl)-(5-methyl-3-pyridinyl)methanone
CID 66000096
(5-amino-1,3-dihydroisoindol-2-yl)-(3-bromo-5-methylphenyl)methanone
CID 104850614
(5-amino-1,3-dihydroisoindol-2-yl)-(2,5-dihydroxyphenyl)methanone
CID 107721484
1,4-bis(1,3-dihydroisoindol-2-yl)-2,3-dimethylbutane-1,4-dione
CID 119035210
2-(2-acetamidopropanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997282
(2S)-1-(5-bromo-1,3-dihydroisoindol-2-yl)-1-oxopropane-2-sulfonamide
CID 164634648

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-1,3-dihydroisoindol-2-yl)-2-methylpropan-1-one?
The IUPAC name of 1-(5-amino-1,3-dihydroisoindol-2-yl)-2-methylpropan-1-one (CID 66000085) is 1-(5-amino-1,3-dihydroisoindol-2-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(5-amino-1,3-dihydroisoindol-2-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-(5-amino-1,3-dihydroisoindol-2-yl)-2-methylpropan-1-one is CC(C)C(=O)N1Cc2ccc(N)cc2C1.
What is the InChIKey of 1-(5-amino-1,3-dihydroisoindol-2-yl)-2-methylpropan-1-one?
The InChIKey is OXPMDYLNPCXSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O/c1-8(2)12(15)14-6-9-3-4-11(13)5-10(9)7-14/h3-5,8H,6-7,13H2,1-2H3.
What are the key properties of 1-(5-amino-1,3-dihydroisoindol-2-yl)-2-methylpropan-1-one?
1-(5-amino-1,3-dihydroisoindol-2-yl)-2-methylpropan-1-one has a molecular weight of 204.27 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-1,3-dihydroisoindol-2-yl)-2-methylpropan-1-one is sourced from PubChem (CID 66000085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).