1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(3,4-dimethylphenyl)ethanone

C19H27NO — CID 116586065

IUPAC1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(3,4-dimethylphenyl)ethanone
SMILESCc1ccc(CC(=O)C2CCC3CCCCC3N2)cc1C
InChIInChI=1S/C19H27NO/c1-13-7-8-15(11-14(13)2)12-19(21)18-10-9-16-5-3-4-6-17(16)20-18/h7-8,11,16-18,20H,3-6,9-10,12H2,1-2H3
InChIKeyTVBBJWLIXXJLBP-UHFFFAOYSA-N
MW285.43 g/mol
LogP3.73
Rot. Bonds3

About 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(3,4-dimethylphenyl)ethanone

1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(3,4-dimethylphenyl)ethanone (PubChem CID 116586065) has the molecular formula C19H27NO and a molecular weight of 285.43 g/mol. Its IUPAC name is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(3,4-dimethylphenyl)ethanone.

Molecular Properties

Compound Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(3,4-dimethylphenyl)ethanone
PubChem CID116586065
Molecular FormulaC19H27NO
Molecular Weight285.43 g/mol
Exact Mass285.21
IUPAC Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(3,4-dimethylphenyl)ethanone
SMILESCc1ccc(CC(=O)C2CCC3CCCCC3N2)cc1C
InChIInChI=1S/C19H27NO/c1-13-7-8-15(11-14(13)2)12-19(21)18-10-9-16-5-3-4-6-17(16)20-18/h7-8,11,16-18,20H,3-6,9-10,12H2,1-2H3
InChIKeyTVBBJWLIXXJLBP-UHFFFAOYSA-N
XLogP3.73
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(3,4-dimethylphenyl)ethanone?
The IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(3,4-dimethylphenyl)ethanone (CID 116586065) is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(3,4-dimethylphenyl)ethanone.
What is the SMILES notation for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(3,4-dimethylphenyl)ethanone?
The canonical SMILES for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(3,4-dimethylphenyl)ethanone is Cc1ccc(CC(=O)C2CCC3CCCCC3N2)cc1C.
What is the InChIKey of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(3,4-dimethylphenyl)ethanone?
The InChIKey is TVBBJWLIXXJLBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO/c1-13-7-8-15(11-14(13)2)12-19(21)18-10-9-16-5-3-4-6-17(16)20-18/h7-8,11,16-18,20H,3-6,9-10,12H2,1-2H3.
What are the key properties of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(3,4-dimethylphenyl)ethanone?
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(3,4-dimethylphenyl)ethanone has a molecular weight of 285.43 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-(3,4-dimethylphenyl)ethanone is sourced from PubChem (CID 116586065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).