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

C18H36N2 — CID 102728648

IUPACN-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]heptan-2-amine
SMILESCCCCCC(C)NCCN1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C18H36N2/c1-3-4-5-9-16(2)19-13-15-20-14-8-11-17-10-6-7-12-18(17)20/h16-19H,3-15H2,1-2H3/t16?,17-,18-/m1/s1
InChIKeyILYVQFUHUUSQLI-UKKPGEIXSA-N
MW280.50 g/mol
LogP4.20
Rot. Bonds8

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

N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]heptan-2-amine (PubChem CID 102728648) has the molecular formula C18H36N2 and a molecular weight of 280.50 g/mol. Its IUPAC name is N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]heptan-2-amine.

Molecular Properties

Compound NameN-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]heptan-2-amine
PubChem CID102728648
Molecular FormulaC18H36N2
Molecular Weight280.50 g/mol
Exact Mass280.29
IUPAC NameN-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]heptan-2-amine
SMILESCCCCCC(C)NCCN1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C18H36N2/c1-3-4-5-9-16(2)19-13-15-20-14-8-11-17-10-6-7-12-18(17)20/h16-19H,3-15H2,1-2H3/t16?,17-,18-/m1/s1
InChIKeyILYVQFUHUUSQLI-UKKPGEIXSA-N
XLogP4.20
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.50
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)ethyl]propan-1-amine
CID 61387310
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-N-propylpropan-1-amine
CID 55070651
N-[2-(azepan-1-yl)ethyl]heptan-2-amine
CID 61241150
N-[2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)ethyl]heptan-2-amine
CID 79945499
6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-propylhexan-1-amine
CID 102728574
N-[2-(2-ethylazepan-1-yl)ethyl]pentan-2-amine
CID 113442007
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]butan-2-amine
CID 102725969
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]hexan-3-amine
CID 102726915
2-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-N-methylethanamine
CID 65320984
N-(3-cyclopentylpropyl)heptan-2-amine
CID 106008711
methyl 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(propylamino)butanoate
CID 63054403
1-(2-cyclopentylpyrrolidin-1-yl)pentan-2-ol
CID 62044329

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]heptan-2-amine?
The IUPAC name of N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]heptan-2-amine (CID 102728648) is N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]heptan-2-amine.
What is the SMILES notation for N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]heptan-2-amine?
The canonical SMILES for N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]heptan-2-amine is CCCCCC(C)NCCN1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]heptan-2-amine?
The InChIKey is ILYVQFUHUUSQLI-UKKPGEIXSA-N. The full InChI is InChI=1S/C18H36N2/c1-3-4-5-9-16(2)19-13-15-20-14-8-11-17-10-6-7-12-18(17)20/h16-19H,3-15H2,1-2H3/t16?,17-,18-/m1/s1.
What are the key properties of N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]heptan-2-amine?
N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]heptan-2-amine has a molecular weight of 280.50 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethyl]heptan-2-amine is sourced from PubChem (CID 102728648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).