1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-(4-aminophenyl)ethanone;hydrochloride

C16H21ClN2O2 — CID 119803623

IUPAC1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-(4-aminophenyl)ethanone;hydrochloride
SMILESCl.Nc1ccc(CC(=O)N2CC3C4CCC(O4)C3C2)cc1
InChIInChI=1S/C16H20N2O2.ClH/c17-11-3-1-10(2-4-11)7-16(19)18-8-12-13(9-18)15-6-5-14(12)20-15;/h1-4,12-15H,5-9,17H2;1H
InChIKeyKKSNNMYVTDQNBN-UHFFFAOYSA-N
MW308.81 g/mol
LogP1.87
Rot. Bonds2

About 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-(4-aminophenyl)ethanone;hydrochloride

1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-(4-aminophenyl)ethanone;hydrochloride (PubChem CID 119803623) has the molecular formula C16H21ClN2O2 and a molecular weight of 308.81 g/mol. Its IUPAC name is 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-(4-aminophenyl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-(4-aminophenyl)ethanone;hydrochloride
PubChem CID119803623
Molecular FormulaC16H21ClN2O2
Molecular Weight308.81 g/mol
Exact Mass308.13
IUPAC Name1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-(4-aminophenyl)ethanone;hydrochloride
SMILESCl.Nc1ccc(CC(=O)N2CC3C4CCC(O4)C3C2)cc1
InChIInChI=1S/C16H20N2O2.ClH/c17-11-3-1-10(2-4-11)7-16(19)18-8-12-13(9-18)15-6-5-14(12)20-15;/h1-4,12-15H,5-9,17H2;1H
InChIKeyKKSNNMYVTDQNBN-UHFFFAOYSA-N
XLogP1.87
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 51.87
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'}

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Related Compounds

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CID 103530140
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CID 116682357
1-[2-(4-aminophenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 63030537
2-(4-aminophenyl)-1-(3-methyl-4-morpholin-4-ylpyrrolidin-1-yl)ethanone
CID 119899571
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(4-aminophenyl)ethanone
CID 43620094
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CID 119733972
2-(4-aminophenyl)-1-(2-ethylmorpholin-4-yl)ethanone
CID 43562198
1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-3-aminobutan-1-one;hydrochloride
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2-(4-aminophenyl)-1-(4,4-dimethylpiperidin-1-yl)ethanone
CID 62936167
N-[1-[2-(4-aminophenyl)acetyl]pyrrolidin-3-yl]methanesulfonamide;hydrochloride
CID 119793520
2-[1-[2-(4-aminophenyl)acetyl]piperidin-4-yl]acetamide
CID 60964094
1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl-(5-amino-2-methylphenyl)methanone
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Frequently Asked Questions

What is the IUPAC name of 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-(4-aminophenyl)ethanone;hydrochloride?
The IUPAC name of 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-(4-aminophenyl)ethanone;hydrochloride (CID 119803623) is 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-(4-aminophenyl)ethanone;hydrochloride.
What is the SMILES notation for 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-(4-aminophenyl)ethanone;hydrochloride?
The canonical SMILES for 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-(4-aminophenyl)ethanone;hydrochloride is Cl.Nc1ccc(CC(=O)N2CC3C4CCC(O4)C3C2)cc1.
What is the InChIKey of 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-(4-aminophenyl)ethanone;hydrochloride?
The InChIKey is KKSNNMYVTDQNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2.ClH/c17-11-3-1-10(2-4-11)7-16(19)18-8-12-13(9-18)15-6-5-14(12)20-15;/h1-4,12-15H,5-9,17H2;1H.
What are the key properties of 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-(4-aminophenyl)ethanone;hydrochloride?
1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-(4-aminophenyl)ethanone;hydrochloride has a molecular weight of 308.81 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindol-2-yl)-2-(4-aminophenyl)ethanone;hydrochloride is sourced from PubChem (CID 119803623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).