1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-aminophenoxy)ethanone

C17H24N2O2 — CID 61102892

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-aminophenoxy)ethanone
SMILESNc1ccc(OCC(=O)N2CCC3CCCCC3C2)cc1
InChIInChI=1S/C17H24N2O2/c18-15-5-7-16(8-6-15)21-12-17(20)19-10-9-13-3-1-2-4-14(13)11-19/h5-8,13-14H,1-4,9-12,18H2
InChIKeyHMMWVDPWEXRNAV-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.69
Rot. Bonds3

About 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-aminophenoxy)ethanone

1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-aminophenoxy)ethanone (PubChem CID 61102892) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-aminophenoxy)ethanone.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-aminophenoxy)ethanone
PubChem CID61102892
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-aminophenoxy)ethanone
SMILESNc1ccc(OCC(=O)N2CCC3CCCCC3C2)cc1
InChIInChI=1S/C17H24N2O2/c18-15-5-7-16(8-6-15)21-12-17(20)19-10-9-13-3-1-2-4-14(13)11-19/h5-8,13-14H,1-4,9-12,18H2
InChIKeyHMMWVDPWEXRNAV-UHFFFAOYSA-N
XLogP2.69
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-aminophenoxy)ethanone with MolForge

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Related Compounds

2-(4-aminophenoxy)-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 28689718
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-aminophenyl)ethanone
CID 43620094
2-(4-aminophenoxy)-1-(3-methoxypyrrolidin-1-yl)ethanone
CID 103530023
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(4-aminophenoxy)ethanone
CID 61028305
2-(4-aminophenoxy)-1-[3-(diethylamino)pyrrolidin-1-yl]ethanone
CID 63168515
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(3-nitrophenoxy)ethanone
CID 8586931
2-(4-aminophenoxy)-1-(4-tert-butylpiperidin-1-yl)ethanone
CID 62090187
4-[1-[2-(4-fluorophenoxy)acetyl]pyrrolidin-3-yl]-N-methylpiperidine-1-carboxamide
CID 91921344
2-(4-aminophenoxy)-1-[4-(methoxymethyl)piperidin-1-yl]ethanone
CID 63971281
2-(4-aminophenoxy)-1-[2-(hydroxymethyl)morpholin-4-yl]ethanone
CID 81205392
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 8574477
2-(4-fluorophenoxy)-1-[(3R)-3-[1-(2-methylpropyl)piperidin-4-yl]pyrrolidin-1-yl]ethanone
CID 25452506

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-aminophenoxy)ethanone?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-aminophenoxy)ethanone (CID 61102892) is 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-aminophenoxy)ethanone.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-aminophenoxy)ethanone?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-aminophenoxy)ethanone is Nc1ccc(OCC(=O)N2CCC3CCCCC3C2)cc1.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-aminophenoxy)ethanone?
The InChIKey is HMMWVDPWEXRNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c18-15-5-7-16(8-6-15)21-12-17(20)19-10-9-13-3-1-2-4-14(13)11-19/h5-8,13-14H,1-4,9-12,18H2.
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-aminophenoxy)ethanone?
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-aminophenoxy)ethanone has a molecular weight of 288.39 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-aminophenoxy)ethanone is sourced from PubChem (CID 61102892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).