4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(propylamino)butanamide

C17H33N3O — CID 102728063

IUPAC4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(propylamino)butanamide
SMILESCCCNC(C)(CCN1CCC[C@H]2CCCC[C@H]21)C(N)=O
InChIInChI=1S/C17H33N3O/c1-3-11-19-17(2,16(18)21)10-13-20-12-6-8-14-7-4-5-9-15(14)20/h14-15,19H,3-13H2,1-2H3,(H2,18,21)/t14-,15-,17?/m1/s1
InChIKeyAHJDXMVRMASBME-BLBXNVQISA-N
MW295.47 g/mol
LogP2.27
Rot. Bonds7

About 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(propylamino)butanamide

4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(propylamino)butanamide (PubChem CID 102728063) has the molecular formula C17H33N3O and a molecular weight of 295.47 g/mol. Its IUPAC name is 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(propylamino)butanamide.

Molecular Properties

Compound Name4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(propylamino)butanamide
PubChem CID102728063
Molecular FormulaC17H33N3O
Molecular Weight295.47 g/mol
Exact Mass295.26
IUPAC Name4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(propylamino)butanamide
SMILESCCCNC(C)(CCN1CCC[C@H]2CCCC[C@H]21)C(N)=O
InChIInChI=1S/C17H33N3O/c1-3-11-19-17(2,16(18)21)10-13-20-12-6-8-14-7-4-5-9-15(14)20/h14-15,19H,3-13H2,1-2H3,(H2,18,21)/t14-,15-,17?/m1/s1
InChIKeyAHJDXMVRMASBME-BLBXNVQISA-N
XLogP2.27
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.47
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(propylamino)butanamide with MolForge

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Related Compounds

6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methyl-2-(methylamino)hexanamide
CID 82750801
6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-dimethylhexanimidamide
CID 106712234
ethyl 4-(2,3-dimethylpiperidin-1-yl)-2-methyl-2-(propylamino)butanoate
CID 62122726
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2,2-dimethylbutanethioamide
CID 65247296
5-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-2-methylpentanamide
CID 65324919
5-(2,4-dimethylpiperidin-1-yl)-2-methyl-2-(propylamino)pentanamide
CID 62330562
N-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)ethyl]propan-1-amine
CID 61387310
methyl 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-2-methylpentanoate
CID 102728042
5-(3,4-dimethylpiperazin-1-yl)-2-methyl-2-(propylamino)pentanamide
CID 63635938
methyl 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(propylamino)butanoate
CID 63054403
6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-propylhexan-1-amine
CID 102728574
4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-methylbutan-2-ol
CID 79361995

Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(propylamino)butanamide?
The IUPAC name of 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(propylamino)butanamide (CID 102728063) is 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(propylamino)butanamide.
What is the SMILES notation for 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(propylamino)butanamide?
The canonical SMILES for 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(propylamino)butanamide is CCCNC(C)(CCN1CCC[C@H]2CCCC[C@H]21)C(N)=O.
What is the InChIKey of 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(propylamino)butanamide?
The InChIKey is AHJDXMVRMASBME-BLBXNVQISA-N. The full InChI is InChI=1S/C17H33N3O/c1-3-11-19-17(2,16(18)21)10-13-20-12-6-8-14-7-4-5-9-15(14)20/h14-15,19H,3-13H2,1-2H3,(H2,18,21)/t14-,15-,17?/m1/s1.
What are the key properties of 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(propylamino)butanamide?
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(propylamino)butanamide has a molecular weight of 295.47 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(propylamino)butanamide is sourced from PubChem (CID 102728063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).