[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-aminophenyl)methanone

C16H22N2O — CID 28819844

IUPAC[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-aminophenyl)methanone
SMILESNc1ccccc1C(=O)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C16H22N2O/c17-15-8-4-3-7-14(15)16(19)18-10-9-12-5-1-2-6-13(12)11-18/h3-4,7-8,12-13H,1-2,5-6,9-11,17H2/t12-,13+/m0/s1
InChIKeyNWJAOFRUQNSJGK-QWHCGFSZSA-N
MW258.36 g/mol
LogP2.92
Rot. Bonds1

About [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-aminophenyl)methanone

[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-aminophenyl)methanone (PubChem CID 28819844) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-aminophenyl)methanone.

Molecular Properties

Compound Name[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-aminophenyl)methanone
PubChem CID28819844
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-aminophenyl)methanone
SMILESNc1ccccc1C(=O)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C16H22N2O/c17-15-8-4-3-7-14(15)16(19)18-10-9-12-5-1-2-6-13(12)11-18/h3-4,7-8,12-13H,1-2,5-6,9-11,17H2/t12-,13+/m0/s1
InChIKeyNWJAOFRUQNSJGK-QWHCGFSZSA-N
XLogP2.92
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-aminophenyl)methanone with MolForge

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Launch Full Analysis

Related Compounds

1-(2-aminobenzoyl)pyrrolidine-3-carboxylic acid
CID 22322640
2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]sulfanylacetamide
CID 9490040
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(2-fluoro-3-methylphenyl)methanone
CID 80718141
3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl-(3-amino-2,5-difluorophenyl)methanone
CID 107120588
(2-aminophenyl)-(4-cyclopentyloxypiperidin-1-yl)methanone;hydrochloride
CID 119945190
[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]-thiophen-2-ylmethanone
CID 9489927
[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-pyrrolidin-1-ylpyridin-1-ium-3-yl)methanone
CID 9489950
(2-aminophenyl)-(azepan-1-yl)methanone
CID 726247
(2-aminophenyl)-piperidin-1-ylmethanone
CID 558730
1-(2-aminobenzoyl)piperidine-4-carboxylic acid
CID 1211390
(2-aminophenyl)-(4-cyclopentylpiperazin-1-yl)methanone;dihydrochloride
CID 119946429
[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-[2-(2-aminophenyl)sulfanylphenyl]methanone
CID 166391271

Frequently Asked Questions

What is the IUPAC name of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-aminophenyl)methanone?
The IUPAC name of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-aminophenyl)methanone (CID 28819844) is [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-aminophenyl)methanone.
What is the SMILES notation for [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-aminophenyl)methanone?
The canonical SMILES for [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-aminophenyl)methanone is Nc1ccccc1C(=O)N1CC[C@@H]2CCCC[C@@H]2C1.
What is the InChIKey of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-aminophenyl)methanone?
The InChIKey is NWJAOFRUQNSJGK-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H22N2O/c17-15-8-4-3-7-14(15)16(19)18-10-9-12-5-1-2-6-13(12)11-18/h3-4,7-8,12-13H,1-2,5-6,9-11,17H2/t12-,13+/m0/s1.
What are the key properties of [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-aminophenyl)methanone?
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-aminophenyl)methanone has a molecular weight of 258.36 g/mol, XLogP of 2.92, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(2-aminophenyl)methanone is sourced from PubChem (CID 28819844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).