ethyl 6-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)hexanoate

C17H26N2O2 — CID 114524193

IUPACethyl 6-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)hexanoate
SMILESCCOC(=O)CCCCCN1CCc2cccc(N)c2C1
InChIInChI=1S/C17H26N2O2/c1-2-21-17(20)9-4-3-5-11-19-12-10-14-7-6-8-16(18)15(14)13-19/h6-8H,2-5,9-13,18H2,1H3
InChIKeyAHMYEVVHLZRNNG-UHFFFAOYSA-N
MW290.41 g/mol
LogP2.75
Rot. Bonds7

About ethyl 6-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)hexanoate

ethyl 6-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)hexanoate (PubChem CID 114524193) has the molecular formula C17H26N2O2 and a molecular weight of 290.41 g/mol. Its IUPAC name is ethyl 6-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)hexanoate.

Molecular Properties

Compound Nameethyl 6-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)hexanoate
PubChem CID114524193
Molecular FormulaC17H26N2O2
Molecular Weight290.41 g/mol
Exact Mass290.20
IUPAC Nameethyl 6-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)hexanoate
SMILESCCOC(=O)CCCCCN1CCc2cccc(N)c2C1
InChIInChI=1S/C17H26N2O2/c1-2-21-17(20)9-4-3-5-11-19-12-10-14-7-6-8-16(18)15(14)13-19/h6-8H,2-5,9-13,18H2,1H3
InChIKeyAHMYEVVHLZRNNG-UHFFFAOYSA-N
XLogP2.75
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.41
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
2-(2-aminoethyl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 82581881
ethyl 6-(3,4-dihydro-1H-isoquinolin-2-yl)-6-oxohexanoate
CID 13101561
2-nonyl-1,3-dihydroisoindol-4-amine
CID 43370262
2-heptyl-1,3-dihydroisoindol-4-amine
CID 43370261
2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-butylacetamide
CID 114524122
ethyl 3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propanoate
CID 63152972
1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-methylbutan-2-ol
CID 114524064
2-(2-phenoxyethyl)-3,4-dihydro-1H-isoquinolin-8-amine
CID 82581674
6-(3,4-dihydro-1H-isoquinolin-2-yl)hexanamide;hydrochloride
CID 21092218
2-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-methylbutan-2-yl)acetamide
CID 114524257
1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-propoxyethanone
CID 107940216

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)hexanoate?
The IUPAC name of ethyl 6-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)hexanoate (CID 114524193) is ethyl 6-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)hexanoate.
What is the SMILES notation for ethyl 6-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)hexanoate?
The canonical SMILES for ethyl 6-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)hexanoate is CCOC(=O)CCCCCN1CCc2cccc(N)c2C1.
What is the InChIKey of ethyl 6-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)hexanoate?
The InChIKey is AHMYEVVHLZRNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O2/c1-2-21-17(20)9-4-3-5-11-19-12-10-14-7-6-8-16(18)15(14)13-19/h6-8H,2-5,9-13,18H2,1H3.
What are the key properties of ethyl 6-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)hexanoate?
ethyl 6-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)hexanoate has a molecular weight of 290.41 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)hexanoate is sourced from PubChem (CID 114524193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).