3-amino-1-(4-methoxy-1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one

C14H20N2O2 — CID 23091965

IUPAC3-amino-1-(4-methoxy-1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one
SMILESCOc1cccc2c1CN(C(=O)CC(C)(C)N)C2
InChIInChI=1S/C14H20N2O2/c1-14(2,15)7-13(17)16-8-10-5-4-6-12(18-3)11(10)9-16/h4-6H,7-9,15H2,1-3H3
InChIKeyQBJZXGBRUXUPHI-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.66
Rot. Bonds3

About 3-amino-1-(4-methoxy-1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one

3-amino-1-(4-methoxy-1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one (PubChem CID 23091965) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 3-amino-1-(4-methoxy-1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name3-amino-1-(4-methoxy-1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one
PubChem CID23091965
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name3-amino-1-(4-methoxy-1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one
SMILESCOc1cccc2c1CN(C(=O)CC(C)(C)N)C2
InChIInChI=1S/C14H20N2O2/c1-14(2,15)7-13(17)16-8-10-5-4-6-12(18-3)11(10)9-16/h4-6H,7-9,15H2,1-3H3
InChIKeyQBJZXGBRUXUPHI-UHFFFAOYSA-N
XLogP1.66
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methoxy-1,3-dihydroisoindol-2-yl)ethanone
CID 20754713
3-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one
CID 11492360
1,1,1,3,3,3-hexafluoropropan-2-yl 4-methoxy-1,3-dihydroisoindole-2-carboxylate
CID 138619078
4-methoxy-1,3-dihydroisoindol-2-amine
CID 125426011
(3,3-dimethylazetidin-2-yl)-(4-methoxy-1,3-dihydroisoindol-2-yl)methanone
CID 138031514
1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-3-methoxy-3-methylbutan-1-one
CID 103021500
4-amino-1-(1,3-dihydroisoindol-2-yl)-4-methylpentan-1-one
CID 23091988
N-[(2S,3R)-2-tert-butyl-6-oxopiperidin-3-yl]-4-methoxy-1,3-dihydroisoindole-2-carboxamide
CID 132971702
1-(6-methoxy-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)-3,3-dimethylbutan-1-one
CID 110667927
(8-methoxy-3,4-dihydro-1H-isoquinolin-2-yl)-pyrrolidin-2-ylmethanone
CID 110481278
5-[(4-methoxy-1,3-dihydroisoindol-2-yl)methyl]furan-3-carboxylic acid
CID 146136798
methyl 2-[(2-acetyl-1,3-dihydroisoindol-4-yl)oxy]acetate
CID 20754795

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(4-methoxy-1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one?
The IUPAC name of 3-amino-1-(4-methoxy-1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one (CID 23091965) is 3-amino-1-(4-methoxy-1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one.
What is the SMILES notation for 3-amino-1-(4-methoxy-1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one?
The canonical SMILES for 3-amino-1-(4-methoxy-1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one is COc1cccc2c1CN(C(=O)CC(C)(C)N)C2.
What is the InChIKey of 3-amino-1-(4-methoxy-1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one?
The InChIKey is QBJZXGBRUXUPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-14(2,15)7-13(17)16-8-10-5-4-6-12(18-3)11(10)9-16/h4-6H,7-9,15H2,1-3H3.
What are the key properties of 3-amino-1-(4-methoxy-1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one?
3-amino-1-(4-methoxy-1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one has a molecular weight of 248.33 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(4-methoxy-1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one is sourced from PubChem (CID 23091965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).