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

C17H33N3 — CID 106712234

IUPAC6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-dimethylhexanimidamide
SMILES[H]/N=C(\N)C(C)(C)CCCCN1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C17H33N3/c1-17(2,16(18)19)11-5-6-12-20-13-7-9-14-8-3-4-10-15(14)20/h14-15H,3-13H2,1-2H3,(H3,18,19)/t14-,15-/m1/s1
InChIKeyOORHHHTZFGBSJA-HUUCEWRRSA-N
MW279.47 g/mol
LogP3.77
Rot. Bonds6

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

6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-dimethylhexanimidamide (PubChem CID 106712234) has the molecular formula C17H33N3 and a molecular weight of 279.47 g/mol. Its IUPAC name is 6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-dimethylhexanimidamide.

Molecular Properties

Compound Name6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-dimethylhexanimidamide
PubChem CID106712234
Molecular FormulaC17H33N3
Molecular Weight279.47 g/mol
Exact Mass279.27
IUPAC Name6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-dimethylhexanimidamide
SMILES[H]/N=C(\N)C(C)(C)CCCCN1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C17H33N3/c1-17(2,16(18)19)11-5-6-12-20-13-7-9-14-8-3-4-10-15(14)20/h14-15H,3-13H2,1-2H3,(H3,18,19)/t14-,15-/m1/s1
InChIKeyOORHHHTZFGBSJA-HUUCEWRRSA-N
XLogP3.77
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.47
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-6-(2-cyclopentylpyrrolidin-1-yl)-2-methylhexan-1-ol
CID 64826534
5-[2-(hydroxymethyl)piperidin-1-yl]-2,2-dimethylpentanimidamide
CID 65259018
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-methyl-2-(propylamino)butanamide
CID 102728063
6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-2-methylhexan-1-ol
CID 65322125
methyl 5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-2-methylpentanoate
CID 102728042
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
6-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-methyl-2-(methylamino)hexanamide
CID 82750801
6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-amino-2-methylhexanenitrile
CID 65324959
5-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-2-amino-2-methylpentanamide
CID 82752654
6-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-2,2-dimethylhexanimidamide
CID 107223309
5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-ethyl-2-(methylamino)pentanoic acid
CID 106805876

Frequently Asked Questions

What is the IUPAC name of 6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-dimethylhexanimidamide?
The IUPAC name of 6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-dimethylhexanimidamide (CID 106712234) is 6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-dimethylhexanimidamide.
What is the SMILES notation for 6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-dimethylhexanimidamide?
The canonical SMILES for 6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-dimethylhexanimidamide is [H]/N=C(\N)C(C)(C)CCCCN1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of 6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-dimethylhexanimidamide?
The InChIKey is OORHHHTZFGBSJA-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H33N3/c1-17(2,16(18)19)11-5-6-12-20-13-7-9-14-8-3-4-10-15(14)20/h14-15H,3-13H2,1-2H3,(H3,18,19)/t14-,15-/m1/s1.
What are the key properties of 6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-dimethylhexanimidamide?
6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-dimethylhexanimidamide has a molecular weight of 279.47 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2,2-dimethylhexanimidamide is sourced from PubChem (CID 106712234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).