1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-aminopropan-1-one

C12H20N2O — CID 66794627

IUPAC1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-aminopropan-1-one
SMILESNCCC(=O)N1CCCC2CCCC=C21
InChIInChI=1S/C12H20N2O/c13-8-7-12(15)14-9-3-5-10-4-1-2-6-11(10)14/h6,10H,1-5,7-9,13H2
InChIKeyMBGFKQPQBVVRCB-UHFFFAOYSA-N
MW208.30 g/mol
LogP1.64
Rot. Bonds2

About 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-aminopropan-1-one

1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-aminopropan-1-one (PubChem CID 66794627) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-aminopropan-1-one.

Molecular Properties

Compound Name1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-aminopropan-1-one
PubChem CID66794627
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-aminopropan-1-one
SMILESNCCC(=O)N1CCCC2CCCC=C21
InChIInChI=1S/C12H20N2O/c13-8-7-12(15)14-9-3-5-10-4-1-2-6-11(10)14/h6,10H,1-5,7-9,13H2
InChIKeyMBGFKQPQBVVRCB-UHFFFAOYSA-N
XLogP1.64
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-2,2-dimethyl-4-oxobutanamide
CID 22673450
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-(3,5-dimethylpiperidin-1-yl)propane-1,3-dione
CID 66794117
1-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-propan-2-ylurea
CID 66794269
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-2-aminoethanone
CID 66794324
1-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-tert-butylurea
CID 66794459
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-5-aminopentan-1-one
CID 66794527
1-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-cycloheptylurea
CID 66794598
N-[3-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-oxopropyl]butanamide
CID 66794619
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-(4-methylpiperidin-1-yl)propane-1,3-dione
CID 66794646
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-4-aminobutan-1-one
CID 66794659
1-(3,4,4a,5,6,7-hexahydro-1H-isoquinolin-2-yl)-3-aminopropan-1-one
CID 66794660
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-piperidin-1-ylpropane-1,3-dione
CID 66794718

Frequently Asked Questions

What is the IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-aminopropan-1-one?
The IUPAC name of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-aminopropan-1-one (CID 66794627) is 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-aminopropan-1-one.
What is the SMILES notation for 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-aminopropan-1-one?
The canonical SMILES for 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-aminopropan-1-one is NCCC(=O)N1CCCC2CCCC=C21.
What is the InChIKey of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-aminopropan-1-one?
The InChIKey is MBGFKQPQBVVRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c13-8-7-12(15)14-9-3-5-10-4-1-2-6-11(10)14/h6,10H,1-5,7-9,13H2.
What are the key properties of 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-aminopropan-1-one?
1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-aminopropan-1-one has a molecular weight of 208.30 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4,4a,5,6,7-hexahydro-2H-quinolin-1-yl)-3-aminopropan-1-one is sourced from PubChem (CID 66794627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).