2-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one

C15H22N2O3 — CID 43649394

IUPAC2-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
SMILESCCC(N)C(=O)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C15H22N2O3/c1-4-12(16)15(18)17-6-5-10-7-13(19-2)14(20-3)8-11(10)9-17/h7-8,12H,4-6,9,16H2,1-3H3
InChIKeyZDYDDZHVXHTJCF-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.33
Rot. Bonds4

About 2-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one

2-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one (PubChem CID 43649394) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one.

Molecular Properties

Compound Name2-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
PubChem CID43649394
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name2-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one
SMILESCCC(N)C(=O)N1CCc2cc(OC)c(OC)cc2C1
InChIInChI=1S/C15H22N2O3/c1-4-12(16)15(18)17-6-5-10-7-13(19-2)14(20-3)8-11(10)9-17/h7-8,12H,4-6,9,16H2,1-3H3
InChIKeyZDYDDZHVXHTJCF-UHFFFAOYSA-N
XLogP1.33
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentan-1-one
CID 103793923
2-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methoxypropan-1-one;hydrochloride
CID 120983721
3-amino-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutanamide;hydrochloride
CID 119955874
2-amino-1-(1,3-dihydroisoindol-2-yl)-4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butane-1,4-dione
CID 23646033
2-(butan-2-ylamino)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 108993364
methyl 6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 14249080
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
ethyl N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamate
CID 110370977
4-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methylbutan-1-one
CID 81071376
methyl N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]carbamate
CID 110370976
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butanamide
CID 62900078

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one?
The IUPAC name of 2-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one (CID 43649394) is 2-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one.
What is the SMILES notation for 2-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one?
The canonical SMILES for 2-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one is CCC(N)C(=O)N1CCc2cc(OC)c(OC)cc2C1.
What is the InChIKey of 2-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one?
The InChIKey is ZDYDDZHVXHTJCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-4-12(16)15(18)17-6-5-10-7-13(19-2)14(20-3)8-11(10)9-17/h7-8,12H,4-6,9,16H2,1-3H3.
What are the key properties of 2-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one?
2-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one has a molecular weight of 278.35 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)butan-1-one is sourced from PubChem (CID 43649394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).