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

C16H22N2O2 — CID 114523259

IUPAC1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(oxan-2-yl)ethanone
SMILESNc1cccc2c1CN(C(=O)CC1CCCCO1)CC2
InChIInChI=1S/C16H22N2O2/c17-15-6-3-4-12-7-8-18(11-14(12)15)16(19)10-13-5-1-2-9-20-13/h3-4,6,13H,1-2,5,7-11,17H2
InChIKeyDXRUPKGEQHXPGJ-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.11
Rot. Bonds2

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

1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(oxan-2-yl)ethanone (PubChem CID 114523259) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(oxan-2-yl)ethanone.

Molecular Properties

Compound Name1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(oxan-2-yl)ethanone
PubChem CID114523259
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(oxan-2-yl)ethanone
SMILESNc1cccc2c1CN(C(=O)CC1CCCCO1)CC2
InChIInChI=1S/C16H22N2O2/c17-15-6-3-4-12-7-8-18(11-14(12)15)16(19)10-13-5-1-2-9-20-13/h3-4,6,13H,1-2,5,7-11,17H2
InChIKeyDXRUPKGEQHXPGJ-UHFFFAOYSA-N
XLogP2.11
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(oxan-2-yl)ethanone with MolForge

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Related Compounds

2-[2-(oxan-2-yl)acetyl]-1,3-dihydroisoindole-5-carboxylic acid
CID 103997329
2-[2-(oxolan-2-yl)ethyl]-3,4-dihydro-1H-isoquinolin-8-amine
CID 114524212
1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-3-phenylpropan-1-one
CID 114522812
ethyl 8-amino-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 114523491
1-[4-(3-methylbenzoyl)piperazin-1-yl]-2-(oxan-2-yl)ethanone
CID 110632671
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methyl-1,2-oxazol-5-yl)methanone
CID 114522729
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(oxan-2-yl)ethanone
CID 110414536
(3R)-2-[2-[(2S)-oxan-2-yl]acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 124609302
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(oxolan-2-ylmethyl)acetamide
CID 113160227
1-[4-(3-aminopyrazol-1-yl)piperidin-1-yl]-2-(oxan-2-yl)ethanone
CID 107109025
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-methylphenyl)methanone
CID 114523312
(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(2-hydroxyphenyl)methanone
CID 114523200

Frequently Asked Questions

What is the IUPAC name of 1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(oxan-2-yl)ethanone?
The IUPAC name of 1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(oxan-2-yl)ethanone (CID 114523259) is 1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(oxan-2-yl)ethanone.
What is the SMILES notation for 1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(oxan-2-yl)ethanone?
The canonical SMILES for 1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(oxan-2-yl)ethanone is Nc1cccc2c1CN(C(=O)CC1CCCCO1)CC2.
What is the InChIKey of 1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(oxan-2-yl)ethanone?
The InChIKey is DXRUPKGEQHXPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c17-15-6-3-4-12-7-8-18(11-14(12)15)16(19)10-13-5-1-2-9-20-13/h3-4,6,13H,1-2,5,7-11,17H2.
What are the key properties of 1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(oxan-2-yl)ethanone?
1-(8-amino-3,4-dihydro-1H-isoquinolin-2-yl)-2-(oxan-2-yl)ethanone has a molecular weight of 274.36 g/mol, XLogP of 2.11, 2 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-(oxan-2-yl)ethanone is sourced from PubChem (CID 114523259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).