2-(aminomethyl)-6-phenyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one

C16H22N2O — CID 162533512

IUPAC2-(aminomethyl)-6-phenyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one
SMILESNCC1CC(=O)C2CC(c3ccccc3)CCC2N1
InChIInChI=1S/C16H22N2O/c17-10-13-9-16(19)14-8-12(6-7-15(14)18-13)11-4-2-1-3-5-11/h1-5,12-15,18H,6-10,17H2
InChIKeyUSQCAEDGMNKXER-UHFFFAOYSA-N
MW258.36 g/mol
LogP1.83
Rot. Bonds2

About 2-(aminomethyl)-6-phenyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one

2-(aminomethyl)-6-phenyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one (PubChem CID 162533512) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-(aminomethyl)-6-phenyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one.

Molecular Properties

Compound Name2-(aminomethyl)-6-phenyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one
PubChem CID162533512
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name2-(aminomethyl)-6-phenyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one
SMILESNCC1CC(=O)C2CC(c3ccccc3)CCC2N1
InChIInChI=1S/C16H22N2O/c17-10-13-9-16(19)14-8-12(6-7-15(14)18-13)11-4-2-1-3-5-11/h1-5,12-15,18H,6-10,17H2
InChIKeyUSQCAEDGMNKXER-UHFFFAOYSA-N
XLogP1.83
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-6-phenyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one?
The IUPAC name of 2-(aminomethyl)-6-phenyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one (CID 162533512) is 2-(aminomethyl)-6-phenyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one.
What is the SMILES notation for 2-(aminomethyl)-6-phenyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one?
The canonical SMILES for 2-(aminomethyl)-6-phenyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one is NCC1CC(=O)C2CC(c3ccccc3)CCC2N1.
What is the InChIKey of 2-(aminomethyl)-6-phenyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one?
The InChIKey is USQCAEDGMNKXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c17-10-13-9-16(19)14-8-12(6-7-15(14)18-13)11-4-2-1-3-5-11/h1-5,12-15,18H,6-10,17H2.
What are the key properties of 2-(aminomethyl)-6-phenyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one?
2-(aminomethyl)-6-phenyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one has a molecular weight of 258.36 g/mol, XLogP of 1.83, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-6-phenyl-2,3,4a,5,6,7,8,8a-octahydro-1H-quinolin-4-one is sourced from PubChem (CID 162533512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).