3-amino-2,2,3-trimethyl-1-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butan-1-one

C17H32N2O — CID 65269856

IUPAC3-amino-2,2,3-trimethyl-1-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butan-1-one
SMILESCC1CCN(C(=O)C(C)(C)C(C)(C)N)C2CCCCC12
InChIInChI=1S/C17H32N2O/c1-12-10-11-19(14-9-7-6-8-13(12)14)15(20)16(2,3)17(4,5)18/h12-14H,6-11,18H2,1-5H3
InChIKeyUMJPGHSVYFCHGM-UHFFFAOYSA-N
MW280.46 g/mol
LogP3.18
Rot. Bonds2

About 3-amino-2,2,3-trimethyl-1-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butan-1-one

3-amino-2,2,3-trimethyl-1-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butan-1-one (PubChem CID 65269856) has the molecular formula C17H32N2O and a molecular weight of 280.46 g/mol. Its IUPAC name is 3-amino-2,2,3-trimethyl-1-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butan-1-one.

Molecular Properties

Compound Name3-amino-2,2,3-trimethyl-1-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butan-1-one
PubChem CID65269856
Molecular FormulaC17H32N2O
Molecular Weight280.46 g/mol
Exact Mass280.25
IUPAC Name3-amino-2,2,3-trimethyl-1-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butan-1-one
SMILESCC1CCN(C(=O)C(C)(C)C(C)(C)N)C2CCCCC12
InChIInChI=1S/C17H32N2O/c1-12-10-11-19(14-9-7-6-8-13(12)14)15(20)16(2,3)17(4,5)18/h12-14H,6-11,18H2,1-5H3
InChIKeyUMJPGHSVYFCHGM-UHFFFAOYSA-N
XLogP3.18
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.46
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2,2,3-trimethyl-1-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butan-1-one?
The IUPAC name of 3-amino-2,2,3-trimethyl-1-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butan-1-one (CID 65269856) is 3-amino-2,2,3-trimethyl-1-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butan-1-one.
What is the SMILES notation for 3-amino-2,2,3-trimethyl-1-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butan-1-one?
The canonical SMILES for 3-amino-2,2,3-trimethyl-1-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butan-1-one is CC1CCN(C(=O)C(C)(C)C(C)(C)N)C2CCCCC12.
What is the InChIKey of 3-amino-2,2,3-trimethyl-1-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butan-1-one?
The InChIKey is UMJPGHSVYFCHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O/c1-12-10-11-19(14-9-7-6-8-13(12)14)15(20)16(2,3)17(4,5)18/h12-14H,6-11,18H2,1-5H3.
What are the key properties of 3-amino-2,2,3-trimethyl-1-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butan-1-one?
3-amino-2,2,3-trimethyl-1-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butan-1-one has a molecular weight of 280.46 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2,2,3-trimethyl-1-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butan-1-one is sourced from PubChem (CID 65269856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).