1-[5-[amino(phenyl)methyl]-1,3-dihydroisoindol-2-yl]-2,2-dimethylpropan-1-one

C20H24N2O — CID 82175489

IUPAC1-[5-[amino(phenyl)methyl]-1,3-dihydroisoindol-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1Cc2ccc(C(N)c3ccccc3)cc2C1
InChIInChI=1S/C20H24N2O/c1-20(2,3)19(23)22-12-16-10-9-15(11-17(16)13-22)18(21)14-7-5-4-6-8-14/h4-11,18H,12-13,21H2,1-3H3
InChIKeyODULLFVQVJIDFT-UHFFFAOYSA-N
MW308.43 g/mol
LogP3.62
Rot. Bonds2

About 1-[5-[amino(phenyl)methyl]-1,3-dihydroisoindol-2-yl]-2,2-dimethylpropan-1-one

1-[5-[amino(phenyl)methyl]-1,3-dihydroisoindol-2-yl]-2,2-dimethylpropan-1-one (PubChem CID 82175489) has the molecular formula C20H24N2O and a molecular weight of 308.43 g/mol. Its IUPAC name is 1-[5-[amino(phenyl)methyl]-1,3-dihydroisoindol-2-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[5-[amino(phenyl)methyl]-1,3-dihydroisoindol-2-yl]-2,2-dimethylpropan-1-one
PubChem CID82175489
Molecular FormulaC20H24N2O
Molecular Weight308.43 g/mol
Exact Mass308.19
IUPAC Name1-[5-[amino(phenyl)methyl]-1,3-dihydroisoindol-2-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1Cc2ccc(C(N)c3ccccc3)cc2C1
InChIInChI=1S/C20H24N2O/c1-20(2,3)19(23)22-12-16-10-9-15(11-17(16)13-22)18(21)14-7-5-4-6-8-14/h4-11,18H,12-13,21H2,1-3H3
InChIKeyODULLFVQVJIDFT-UHFFFAOYSA-N
XLogP3.62
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[5-[amino-(4-methylphenyl)methyl]-1,3-dihydroisoindol-2-yl]-2-methoxyethanone
CID 82175402
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one
CID 5197459
1-[4-[(1R,2S)-2-amino-1,2-diphenylethyl]piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 53346023
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3,3-dimethylbutan-1-one
CID 55049812
benzoic acid;diphenylmethanamine
CID 3075109
diphenylmethanamine;phosphoric acid
CID 67153031
1-[5-(1-hydroxy-2-phenylethyl)-1,3-dihydroisoindol-2-yl]butan-1-one
CID 82175390
1-[5-[(3-chlorophenyl)-hydroxymethyl]-1,3-dihydroisoindol-2-yl]ethanone
CID 82175281
1-[5-(1-amino-2-methylbutyl)-1,3-dihydroisoindol-2-yl]propan-1-one
CID 82175296
2,2-dimethyl-1-[4-(3-phenylbutanoyl)piperazin-1-yl]propan-1-one
CID 134021523
1-[4-[methoxy(phenyl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 110357769
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)propan-1-one;hydrochloride
CID 91647686

Frequently Asked Questions

What is the IUPAC name of 1-[5-[amino(phenyl)methyl]-1,3-dihydroisoindol-2-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[5-[amino(phenyl)methyl]-1,3-dihydroisoindol-2-yl]-2,2-dimethylpropan-1-one (CID 82175489) is 1-[5-[amino(phenyl)methyl]-1,3-dihydroisoindol-2-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[5-[amino(phenyl)methyl]-1,3-dihydroisoindol-2-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[5-[amino(phenyl)methyl]-1,3-dihydroisoindol-2-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1Cc2ccc(C(N)c3ccccc3)cc2C1.
What is the InChIKey of 1-[5-[amino(phenyl)methyl]-1,3-dihydroisoindol-2-yl]-2,2-dimethylpropan-1-one?
The InChIKey is ODULLFVQVJIDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O/c1-20(2,3)19(23)22-12-16-10-9-15(11-17(16)13-22)18(21)14-7-5-4-6-8-14/h4-11,18H,12-13,21H2,1-3H3.
What are the key properties of 1-[5-[amino(phenyl)methyl]-1,3-dihydroisoindol-2-yl]-2,2-dimethylpropan-1-one?
1-[5-[amino(phenyl)methyl]-1,3-dihydroisoindol-2-yl]-2,2-dimethylpropan-1-one has a molecular weight of 308.43 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[amino(phenyl)methyl]-1,3-dihydroisoindol-2-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 82175489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).