N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2,6-dimethylaniline

C18H28N2 — CID 46839311

IUPACN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2,6-dimethylaniline
SMILESCc1cccc(C)c1NC[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C18H28N2/c1-14-7-5-8-15(2)18(14)19-13-16-9-6-12-20-11-4-3-10-17(16)20/h5,7-8,16-17,19H,3-4,6,9-13H2,1-2H3/t16-,17+/m0/s1
InChIKeyFIMLOFSRPSXWDG-DLBZAZTESA-N
MW272.44 g/mol
LogP3.98
Rot. Bonds3

About N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2,6-dimethylaniline

N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2,6-dimethylaniline (PubChem CID 46839311) has the molecular formula C18H28N2 and a molecular weight of 272.44 g/mol. Its IUPAC name is N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2,6-dimethylaniline.

Molecular Properties

Compound NameN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2,6-dimethylaniline
PubChem CID46839311
Molecular FormulaC18H28N2
Molecular Weight272.44 g/mol
Exact Mass272.23
IUPAC NameN-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2,6-dimethylaniline
SMILESCc1cccc(C)c1NC[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C18H28N2/c1-14-7-5-8-15(2)18(14)19-13-16-9-6-12-20-11-4-3-10-17(16)20/h5,7-8,16-17,19H,3-4,6,9-13H2,1-2H3/t16-,17+/m0/s1
InChIKeyFIMLOFSRPSXWDG-DLBZAZTESA-N
XLogP3.98
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2,6-dimethylaniline?
The IUPAC name of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2,6-dimethylaniline (CID 46839311) is N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2,6-dimethylaniline.
What is the SMILES notation for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2,6-dimethylaniline?
The canonical SMILES for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2,6-dimethylaniline is Cc1cccc(C)c1NC[C@@H]1CCCN2CCCC[C@H]12.
What is the InChIKey of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2,6-dimethylaniline?
The InChIKey is FIMLOFSRPSXWDG-DLBZAZTESA-N. The full InChI is InChI=1S/C18H28N2/c1-14-7-5-8-15(2)18(14)19-13-16-9-6-12-20-11-4-3-10-17(16)20/h5,7-8,16-17,19H,3-4,6,9-13H2,1-2H3/t16-,17+/m0/s1.
What are the key properties of N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2,6-dimethylaniline?
N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2,6-dimethylaniline has a molecular weight of 272.44 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl]-2,6-dimethylaniline is sourced from PubChem (CID 46839311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).