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

C15H28N2O — CID 113220942

IUPAC1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(tert-butylamino)ethanone
SMILESCC(C)(C)NCC(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C15H28N2O/c1-15(2,3)16-10-14(18)17-9-8-12-6-4-5-7-13(12)11-17/h12-13,16H,4-11H2,1-3H3
InChIKeyPXFCYNWJCYINQR-UHFFFAOYSA-N
MW252.40 g/mol
LogP2.41
Rot. Bonds2

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

1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(tert-butylamino)ethanone (PubChem CID 113220942) has the molecular formula C15H28N2O and a molecular weight of 252.40 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(tert-butylamino)ethanone.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(tert-butylamino)ethanone
PubChem CID113220942
Molecular FormulaC15H28N2O
Molecular Weight252.40 g/mol
Exact Mass252.22
IUPAC Name1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(tert-butylamino)ethanone
SMILESCC(C)(C)NCC(=O)N1CCC2CCCCC2C1
InChIInChI=1S/C15H28N2O/c1-15(2,3)16-10-14(18)17-9-8-12-6-4-5-7-13(12)11-17/h12-13,16H,4-11H2,1-3H3
InChIKeyPXFCYNWJCYINQR-UHFFFAOYSA-N
XLogP2.41
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

2-(tert-butylamino)-1-[3-(dimethylamino)pyrrolidin-1-yl]ethanone
CID 78925625
2-(tert-butylamino)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 112625258
1-[2-(tert-butylamino)acetyl]piperidine-3-carboxylic acid
CID 79257373
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(2-methoxyethylamino)ethanone
CID 78914134
1-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one
CID 135302075
(2S)-N-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-2-amino-3-methylbutanamide
CID 82963322
1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-butan-2-ylurea
CID 66794701
1-(4-acetylpiperazin-1-yl)-2-(tert-butylamino)ethanone
CID 78972991
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]ethanone
CID 126758675
1-[2-(tert-butylamino)acetyl]-N-methylpiperidine-3-carboxamide
CID 113234306
1-[2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-butylurea
CID 66794702
2-(tert-butylamino)-1-(3-hydroxyazetidin-1-yl)ethanone
CID 103782621

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(tert-butylamino)ethanone?
The IUPAC name of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(tert-butylamino)ethanone (CID 113220942) is 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(tert-butylamino)ethanone.
What is the SMILES notation for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(tert-butylamino)ethanone?
The canonical SMILES for 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(tert-butylamino)ethanone is CC(C)(C)NCC(=O)N1CCC2CCCCC2C1.
What is the InChIKey of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(tert-butylamino)ethanone?
The InChIKey is PXFCYNWJCYINQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O/c1-15(2,3)16-10-14(18)17-9-8-12-6-4-5-7-13(12)11-17/h12-13,16H,4-11H2,1-3H3.
What are the key properties of 1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(tert-butylamino)ethanone?
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-2-(tert-butylamino)ethanone has a molecular weight of 252.40 g/mol, XLogP of 2.41, 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-(tert-butylamino)ethanone is sourced from PubChem (CID 113220942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).