1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-amino-2-phenylpropan-1-one

C17H24N2O — CID 120592446

IUPAC1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-amino-2-phenylpropan-1-one
SMILESCC(N)(C(=O)N1CC2CCCCC2C1)c1ccccc1
InChIInChI=1S/C17H24N2O/c1-17(18,15-9-3-2-4-10-15)16(20)19-11-13-7-5-6-8-14(13)12-19/h2-4,9-10,13-14H,5-8,11-12,18H2,1H3
InChIKeyRWQJSYMAKQREMC-UHFFFAOYSA-N
MW272.39 g/mol
LogP2.51
Rot. Bonds2

About 1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-amino-2-phenylpropan-1-one

1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-amino-2-phenylpropan-1-one (PubChem CID 120592446) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-amino-2-phenylpropan-1-one.

Molecular Properties

Compound Name1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-amino-2-phenylpropan-1-one
PubChem CID120592446
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-amino-2-phenylpropan-1-one
SMILESCC(N)(C(=O)N1CC2CCCCC2C1)c1ccccc1
InChIInChI=1S/C17H24N2O/c1-17(18,15-9-3-2-4-10-15)16(20)19-11-13-7-5-6-8-14(13)12-19/h2-4,9-10,13-14H,5-8,11-12,18H2,1H3
InChIKeyRWQJSYMAKQREMC-UHFFFAOYSA-N
XLogP2.51
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 ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-amino-2-phenylpropan-1-one with MolForge

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Related Compounds

2-amino-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-2-phenylpropan-1-one
CID 66372006
2-amino-1-(4-cyclopentylpiperazin-1-yl)-2-phenylpropan-1-one
CID 120595139
2-amino-2-phenyl-1-(3-phenylpyrrolidin-1-yl)propan-1-one
CID 120588873
1-(2-amino-2-phenylpropanoyl)pyrrolidine-3-carboxylic acid
CID 63031396
2-amino-1-[3-(hydroxymethyl)piperidin-1-yl]-2-phenylpropan-1-one
CID 62488931
2-amino-1-(3-methoxypiperidin-1-yl)-2-phenylpropan-1-one
CID 102957634
2-amino-1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-2-phenylpropan-1-one
CID 120588428
2-amino-1-[3-(1-aminoethyl)piperidin-1-yl]-2-phenylpropan-1-one
CID 122080668
1-(2-amino-2-phenylpropanoyl)-N-methylpiperidine-3-carboxamide
CID 103195275
2-amino-1-[3-(methoxymethyl)piperidin-1-yl]-2-phenylpropan-1-one
CID 106586749
2-amino-1-[4-(1-aminoethyl)piperidin-1-yl]-2-phenylpropan-1-one
CID 122080376
2-amino-1-(2-methylpiperidin-1-yl)-2-phenylpropan-1-one;hydrochloride
CID 120607945

Frequently Asked Questions

What is the IUPAC name of 1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-amino-2-phenylpropan-1-one?
The IUPAC name of 1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-amino-2-phenylpropan-1-one (CID 120592446) is 1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-amino-2-phenylpropan-1-one.
What is the SMILES notation for 1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-amino-2-phenylpropan-1-one?
The canonical SMILES for 1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-amino-2-phenylpropan-1-one is CC(N)(C(=O)N1CC2CCCCC2C1)c1ccccc1.
What is the InChIKey of 1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-amino-2-phenylpropan-1-one?
The InChIKey is RWQJSYMAKQREMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-17(18,15-9-3-2-4-10-15)16(20)19-11-13-7-5-6-8-14(13)12-19/h2-4,9-10,13-14H,5-8,11-12,18H2,1H3.
What are the key properties of 1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-amino-2-phenylpropan-1-one?
1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-amino-2-phenylpropan-1-one has a molecular weight of 272.39 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)-2-amino-2-phenylpropan-1-one is sourced from PubChem (CID 120592446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).