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

C14H20N2O — CID 11492360

IUPAC3-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one
SMILESCC(C)(N)CC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C14H20N2O/c1-14(2,15)9-13(17)16-8-7-11-5-3-4-6-12(11)10-16/h3-6H,7-10,15H2,1-2H3
InChIKeyJVLAVSIANXIWCD-UHFFFAOYSA-N
MW232.33 g/mol
LogP1.70
Rot. Bonds2

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

3-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one (PubChem CID 11492360) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 3-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one.

Molecular Properties

Compound Name3-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one
PubChem CID11492360
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name3-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one
SMILESCC(C)(N)CC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C14H20N2O/c1-14(2,15)9-13(17)16-8-7-11-5-3-4-6-12(11)10-16/h3-6H,7-10,15H2,1-2H3
InChIKeyJVLAVSIANXIWCD-UHFFFAOYSA-N
XLogP1.70
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethyl-5-oxopentanoic acid
CID 4541895
3-(tert-butylamino)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 60851992
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2,2-dimethylpropan-1-one
CID 5197459
2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpentan-1-one
CID 60846487
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(dimethylamino)ethanone
CID 4016207
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750
2-bromo-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropan-1-one
CID 71668783
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-methylpiperazin-1-yl)propane-1,3-dione
CID 108944341
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-ethylsulfanylethanone
CID 66494888
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(1-hydroxy-2-methylpropan-2-yl)-methylamino]ethanone
CID 115637892
4-amino-1-(1,3-dihydroisoindol-2-yl)-4-methylpentan-1-one
CID 23091988

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one?
The IUPAC name of 3-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one (CID 11492360) is 3-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one.
What is the SMILES notation for 3-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one?
The canonical SMILES for 3-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one is CC(C)(N)CC(=O)N1CCc2ccccc2C1.
What is the InChIKey of 3-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one?
The InChIKey is JVLAVSIANXIWCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-14(2,15)9-13(17)16-8-7-11-5-3-4-6-12(11)10-16/h3-6H,7-10,15H2,1-2H3.
What are the key properties of 3-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one?
3-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one has a molecular weight of 232.33 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one is sourced from PubChem (CID 11492360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).