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

C17H24N2O — CID 43620094

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-aminophenyl)ethanone
SMILESNc1ccc(CC(=O)N2CCC3CCCCC3C2)cc1
InChIInChI=1S/C17H24N2O/c18-16-7-5-13(6-8-16)11-17(20)19-10-9-14-3-1-2-4-15(14)12-19/h5-8,14-15H,1-4,9-12,18H2
InChIKeyYNXHZXWKGXJINP-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.85
Rot. Bonds2

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

1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-aminophenyl)ethanone (PubChem CID 43620094) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-aminophenyl)ethanone.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-aminophenyl)ethanone
PubChem CID43620094
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-aminophenyl)ethanone
SMILESNc1ccc(CC(=O)N2CCC3CCCCC3C2)cc1
InChIInChI=1S/C17H24N2O/c18-16-7-5-13(6-8-16)11-17(20)19-10-9-14-3-1-2-4-15(14)12-19/h5-8,14-15H,1-4,9-12,18H2
InChIKeyYNXHZXWKGXJINP-UHFFFAOYSA-N
XLogP2.85
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-aminophenoxy)ethanone
CID 61102892
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CID 63030537
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(1,3-benzodioxol-5-yl)ethanone
CID 97196722
2-(4-aminophenyl)-1-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
CID 79174351
2-(4-aminophenyl)-1-[3-(methoxymethyl)pyrrolidin-1-yl]ethanone
CID 64568201
2-(4-aminophenyl)-1-(4-piperidin-1-ylpiperidin-1-yl)ethanone
CID 119842927
2-(4-aminophenyl)-1-(3-methoxy-4-methylpiperidin-1-yl)ethanone
CID 102954923
2-[1-[2-(4-aminophenyl)acetyl]piperidin-4-yl]acetamide
CID 60964094
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-phenylethanone
CID 110867856
2-(4-aminophenyl)-1-(4-pyrrolidin-1-ylazepan-1-yl)ethanone
CID 119891341
N-[1-[2-(4-aminophenyl)acetyl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride
CID 119793520
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-6-phenylhexane-1,5-dione
CID 159313344

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-aminophenyl)ethanone?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-aminophenyl)ethanone (CID 43620094) is 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-aminophenyl)ethanone.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-aminophenyl)ethanone?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-aminophenyl)ethanone is Nc1ccc(CC(=O)N2CCC3CCCCC3C2)cc1.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-aminophenyl)ethanone?
The InChIKey is YNXHZXWKGXJINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c18-16-7-5-13(6-8-16)11-17(20)19-10-9-14-3-1-2-4-15(14)12-19/h5-8,14-15H,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-aminophenyl)ethanone?
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-aminophenyl)ethanone has a molecular weight of 272.39 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 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-aminophenyl)ethanone is sourced from PubChem (CID 43620094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).