1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-3-methoxy-3-methylbutan-1-one

C15H22N2O2 — CID 103021500

IUPAC1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-3-methoxy-3-methylbutan-1-one
SMILESCOC(C)(C)CC(=O)N1CCc2c(N)cccc2C1
InChIInChI=1S/C15H22N2O2/c1-15(2,19-3)9-14(18)17-8-7-12-11(10-17)5-4-6-13(12)16/h4-6H,7-10,16H2,1-3H3
InChIKeyCVDDVBMSJIQAHZ-UHFFFAOYSA-N
MW262.35 g/mol
LogP1.97
Rot. Bonds3

About 1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-3-methoxy-3-methylbutan-1-one

1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-3-methoxy-3-methylbutan-1-one (PubChem CID 103021500) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-3-methoxy-3-methylbutan-1-one.

Molecular Properties

Compound Name1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-3-methoxy-3-methylbutan-1-one
PubChem CID103021500
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-3-methoxy-3-methylbutan-1-one
SMILESCOC(C)(C)CC(=O)N1CCc2c(N)cccc2C1
InChIInChI=1S/C15H22N2O2/c1-15(2,19-3)9-14(18)17-8-7-12-11(10-17)5-4-6-13(12)16/h4-6H,7-10,16H2,1-3H3
InChIKeyCVDDVBMSJIQAHZ-UHFFFAOYSA-N
XLogP1.97
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-3-methoxy-3-methylbutan-1-one with MolForge

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Related Compounds

2-(3-methoxy-3-methylbutanoyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103019250
2-[2-(2-aminoacetyl)-3,4-dihydro-1H-isoquinolin-5-yl]acetic acid
CID 68878772
3-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one
CID 11492360
(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-cyclopent-3-en-1-ylmethanone
CID 64766494
(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-morpholin-4-ylmethanone
CID 79152246
2-propanoyl-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557204
2-[2-(tert-butylamino)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104558992
2-(4-methoxybutanoyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104557211
5-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethyl-5-oxopentanoic acid
CID 4541895
ethyl 8-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 114523491
3-amino-1-(4-methoxy-1,3-dihydroisoindol-2-yl)-3-methylbutan-1-one
CID 23091965
1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-propoxyethanone
CID 107940216

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-3-methoxy-3-methylbutan-1-one?
The IUPAC name of 1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-3-methoxy-3-methylbutan-1-one (CID 103021500) is 1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-3-methoxy-3-methylbutan-1-one.
What is the SMILES notation for 1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-3-methoxy-3-methylbutan-1-one?
The canonical SMILES for 1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-3-methoxy-3-methylbutan-1-one is COC(C)(C)CC(=O)N1CCc2c(N)cccc2C1.
What is the InChIKey of 1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-3-methoxy-3-methylbutan-1-one?
The InChIKey is CVDDVBMSJIQAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-15(2,19-3)9-14(18)17-8-7-12-11(10-17)5-4-6-13(12)16/h4-6H,7-10,16H2,1-3H3.
What are the key properties of 1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-3-methoxy-3-methylbutan-1-one?
1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-3-methoxy-3-methylbutan-1-one has a molecular weight of 262.35 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-3,4-dihydro-1H-isoquinolin-2-yl)-3-methoxy-3-methylbutan-1-one is sourced from PubChem (CID 103021500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).