(2R)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-amino-2-phenylethanone

C17H24N2O — CID 61156147

IUPAC(2R)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-amino-2-phenylethanone
SMILESN[C@@H](C(=O)N1CCC2CCCCC2C1)c1ccccc1
InChIInChI=1S/C17H24N2O/c18-16(14-7-2-1-3-8-14)17(20)19-11-10-13-6-4-5-9-15(13)12-19/h1-3,7-8,13,15-16H,4-6,9-12,18H2/t13?,15?,16-/m1/s1
InChIKeyQZMJLZIPOYEJTC-AVVWSFFYSA-N
MW272.39 g/mol
LogP2.73
Rot. Bonds2

About (2R)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-amino-2-phenylethanone

(2R)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-amino-2-phenylethanone (PubChem CID 61156147) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is (2R)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-amino-2-phenylethanone.

Molecular Properties

Compound Name(2R)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-amino-2-phenylethanone
PubChem CID61156147
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name(2R)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-amino-2-phenylethanone
SMILESN[C@@H](C(=O)N1CCC2CCCCC2C1)c1ccccc1
InChIInChI=1S/C17H24N2O/c18-16(14-7-2-1-3-8-14)17(20)19-11-10-13-6-4-5-9-15(13)12-19/h1-3,7-8,13,15-16H,4-6,9-12,18H2/t13?,15?,16-/m1/s1
InChIKeyQZMJLZIPOYEJTC-AVVWSFFYSA-N
XLogP2.73
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 ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

(2S)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-amino-2-phenylethanone
CID 104897194
2-amino-2-phenyl-1-(3-phenylpyrrolidin-1-yl)ethanone;hydrochloride
CID 119290269
(2R)-2-amino-2-phenyl-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)ethanone
CID 63166896
2-amino-1-(3,4-dimethylpiperidin-1-yl)-2-phenylethanone
CID 86784489
2-amino-2-phenyl-1-(4-phenylpiperidin-1-yl)ethanone
CID 119278410
2-amino-2-phenyl-1-pyrrolidin-1-ylethanone
CID 24693981
(2S)-2-amino-1-(azocan-1-yl)-2-phenylethanone
CID 28801220
2-amino-2-phenyl-1-[3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone;dihydrochloride
CID 119892520
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2,2-diphenylacetate
CID 9229270
1-(2-amino-2-phenylacetyl)piperidine-4-carboxamide
CID 24695590
2-amino-2-phenyl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethanone;dihydrochloride
CID 119843387
(2R)-2-amino-1-(2-cyclohexylpyrrolidin-1-yl)-2-phenylethanone
CID 61164920

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-amino-2-phenylethanone?
The IUPAC name of (2R)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-amino-2-phenylethanone (CID 61156147) is (2R)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-amino-2-phenylethanone.
What is the SMILES notation for (2R)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-amino-2-phenylethanone?
The canonical SMILES for (2R)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-amino-2-phenylethanone is N[C@@H](C(=O)N1CCC2CCCCC2C1)c1ccccc1.
What is the InChIKey of (2R)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-amino-2-phenylethanone?
The InChIKey is QZMJLZIPOYEJTC-AVVWSFFYSA-N. The full InChI is InChI=1S/C17H24N2O/c18-16(14-7-2-1-3-8-14)17(20)19-11-10-13-6-4-5-9-15(13)12-19/h1-3,7-8,13,15-16H,4-6,9-12,18H2/t13?,15?,16-/m1/s1.
What are the key properties of (2R)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-amino-2-phenylethanone?
(2R)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-amino-2-phenylethanone has a molecular weight of 272.39 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-amino-2-phenylethanone is sourced from PubChem (CID 61156147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).