1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-propoxyethanone

C14H20N2O2 — CID 107940216

IUPAC1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-propoxyethanone
SMILESCCCOCC(=O)N1CCc2cccc(N)c2C1
InChIInChI=1S/C14H20N2O2/c1-2-8-18-10-14(17)16-7-6-11-4-3-5-13(15)12(11)9-16/h3-5H,2,6-10,15H2,1H3
InChIKeyPMHSGUPHBGJWFA-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.58
Rot. Bonds4

About 1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-propoxyethanone

1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-propoxyethanone (PubChem CID 107940216) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-propoxyethanone.

Molecular Properties

Compound Name1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-propoxyethanone
PubChem CID107940216
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-propoxyethanone
SMILESCCCOCC(=O)N1CCc2cccc(N)c2C1
InChIInChI=1S/C14H20N2O2/c1-2-8-18-10-14(17)16-7-6-11-4-3-5-13(15)12(11)9-16/h3-5H,2,6-10,15H2,1H3
InChIKeyPMHSGUPHBGJWFA-UHFFFAOYSA-N
XLogP1.58
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 8-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 114523491
1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one
CID 114522812
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylphenyl)methanone
CID 114523312
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylsulfanylphenyl)methanone
CID 114523302
1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(3-fluorophenyl)ethanone
CID 114523285
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(5-ethyl-1H-1,2,4-triazol-3-yl)methanone
CID 114523399
1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(oxan-2-yl)ethanone
CID 114523259
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-hydroxyphenyl)methanone
CID 114523200
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(1,5-dimethylpyrrol-2-yl)methanone
CID 114522696
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-pyridazin-4-ylmethanone
CID 114522694
ethyl 6-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)hexanoate
CID 114524193
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(1-methylpyrazol-3-yl)methanone
CID 103121100

Frequently Asked Questions

What is the IUPAC name of 1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-propoxyethanone?
The IUPAC name of 1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-propoxyethanone (CID 107940216) is 1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-propoxyethanone.
What is the SMILES notation for 1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-propoxyethanone?
The canonical SMILES for 1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-propoxyethanone is CCCOCC(=O)N1CCc2cccc(N)c2C1.
What is the InChIKey of 1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-propoxyethanone?
The InChIKey is PMHSGUPHBGJWFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-2-8-18-10-14(17)16-7-6-11-4-3-5-13(15)12(11)9-16/h3-5H,2,6-10,15H2,1H3.
What are the key properties of 1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-propoxyethanone?
1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-propoxyethanone has a molecular weight of 248.33 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-propoxyethanone is sourced from PubChem (CID 107940216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).