(1S,5R)-8-benzyl-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-azabicyclo[3.2.1]octan-3-amine

C23H28N2O — CID 99777300

IUPAC(1S,5R)-8-benzyl-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-azabicyclo[3.2.1]octan-3-amine
SMILESc1ccc(CN2[C@@H]3CC[C@H]2CC(N[C@H]2CCOc4ccccc42)C3)cc1
InChIInChI=1S/C23H28N2O/c1-2-6-17(7-3-1)16-25-19-10-11-20(25)15-18(14-19)24-22-12-13-26-23-9-5-4-8-21(22)23/h1-9,18-20,22,24H,10-16H2/t18?,19-,20+,22-/m0/s1
InChIKeyCGJFPXBAYQZJKY-GFSYIJCISA-N
MW348.49 g/mol
LogP4.30
Rot. Bonds4

About (1S,5R)-8-benzyl-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-azabicyclo[3.2.1]octan-3-amine

(1S,5R)-8-benzyl-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-azabicyclo[3.2.1]octan-3-amine (PubChem CID 99777300) has the molecular formula C23H28N2O and a molecular weight of 348.49 g/mol. Its IUPAC name is (1S,5R)-8-benzyl-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-azabicyclo[3.2.1]octan-3-amine.

Molecular Properties

Compound Name(1S,5R)-8-benzyl-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-azabicyclo[3.2.1]octan-3-amine
PubChem CID99777300
Molecular FormulaC23H28N2O
Molecular Weight348.49 g/mol
Exact Mass348.22
IUPAC Name(1S,5R)-8-benzyl-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-azabicyclo[3.2.1]octan-3-amine
SMILESc1ccc(CN2[C@@H]3CC[C@H]2CC(N[C@H]2CCOc4ccccc42)C3)cc1
InChIInChI=1S/C23H28N2O/c1-2-6-17(7-3-1)16-25-19-10-11-20(25)15-18(14-19)24-22-12-13-26-23-9-5-4-8-21(22)23/h1-9,18-20,22,24H,10-16H2/t18?,19-,20+,22-/m0/s1
InChIKeyCGJFPXBAYQZJKY-GFSYIJCISA-N
XLogP4.30
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,5R)-8-benzyl-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-azabicyclo[3.2.1]octan-3-amine with MolForge

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Related Compounds

1-N-(3,4-dihydro-2H-chromen-4-yl)cyclobutane-1,3-diamine
CID 80560661
N-(3,5-dimethylcyclohexyl)-3,4-dihydro-2H-chromen-4-amine
CID 64752350
N-(2,3-dihydro-1H-inden-2-yl)-3,4-dihydro-2H-chromen-4-amine
CID 43723878
(1R,5S)-8-benzyl-3-chloro-8-azabicyclo[3.2.1]octane
CID 13382844
N-(oxepan-4-yl)-3,4-dihydro-2H-chromen-4-amine
CID 65081994
N-(3-ethylsulfanylcyclopentyl)-3,4-dihydro-2H-chromen-4-amine
CID 103787277
(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-amine
CID 12832104
N-(3,4-dihydro-2H-chromen-4-yl)-2,2,6,6-tetramethylpiperidin-4-amine
CID 43182350
N-(3,4-dihydro-2H-chromen-4-yl)-1-ethylpiperidin-3-amine
CID 61170368
9-benzyl-N-phenyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 141367299
N-[(4R)-3,4-dihydro-2H-chromen-4-yl]-1-phenylmethanesulfonamide
CID 33038573
N-(3,4-dihydro-2H-chromen-4-yl)-1-methylsulfonylpiperidin-4-amine
CID 43628795

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-8-benzyl-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-azabicyclo[3.2.1]octan-3-amine?
The IUPAC name of (1S,5R)-8-benzyl-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-azabicyclo[3.2.1]octan-3-amine (CID 99777300) is (1S,5R)-8-benzyl-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-azabicyclo[3.2.1]octan-3-amine.
What is the SMILES notation for (1S,5R)-8-benzyl-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-azabicyclo[3.2.1]octan-3-amine?
The canonical SMILES for (1S,5R)-8-benzyl-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-azabicyclo[3.2.1]octan-3-amine is c1ccc(CN2[C@@H]3CC[C@H]2CC(N[C@H]2CCOc4ccccc42)C3)cc1.
What is the InChIKey of (1S,5R)-8-benzyl-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-azabicyclo[3.2.1]octan-3-amine?
The InChIKey is CGJFPXBAYQZJKY-GFSYIJCISA-N. The full InChI is InChI=1S/C23H28N2O/c1-2-6-17(7-3-1)16-25-19-10-11-20(25)15-18(14-19)24-22-12-13-26-23-9-5-4-8-21(22)23/h1-9,18-20,22,24H,10-16H2/t18?,19-,20+,22-/m0/s1.
What are the key properties of (1S,5R)-8-benzyl-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-azabicyclo[3.2.1]octan-3-amine?
(1S,5R)-8-benzyl-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-azabicyclo[3.2.1]octan-3-amine has a molecular weight of 348.49 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-8-benzyl-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-8-azabicyclo[3.2.1]octan-3-amine is sourced from PubChem (CID 99777300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).