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

C18H36N2 — CID 102728546

IUPAC4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-tert-butylpentan-1-amine
SMILESCC(CCCNC(C)(C)C)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C18H36N2/c1-15(9-7-13-19-18(2,3)4)20-14-8-11-16-10-5-6-12-17(16)20/h15-17,19H,5-14H2,1-4H3/t15?,16-,17-/m1/s1
InChIKeyOAHPPBWRQOQHLL-YJEKIOLLSA-N
MW280.50 g/mol
LogP4.20
Rot. Bonds5

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

4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-tert-butylpentan-1-amine (PubChem CID 102728546) has the molecular formula C18H36N2 and a molecular weight of 280.50 g/mol. Its IUPAC name is 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-tert-butylpentan-1-amine.

Molecular Properties

Compound Name4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-tert-butylpentan-1-amine
PubChem CID102728546
Molecular FormulaC18H36N2
Molecular Weight280.50 g/mol
Exact Mass280.29
IUPAC Name4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-tert-butylpentan-1-amine
SMILESCC(CCCNC(C)(C)C)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C18H36N2/c1-15(9-7-13-19-18(2,3)4)20-14-8-11-16-10-5-6-12-17(16)20/h15-17,19H,5-14H2,1-4H3/t15?,16-,17-/m1/s1
InChIKeyOAHPPBWRQOQHLL-YJEKIOLLSA-N
XLogP4.20
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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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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]-N-tert-butylpentan-1-amine?
The IUPAC name of 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-tert-butylpentan-1-amine (CID 102728546) is 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-tert-butylpentan-1-amine.
What is the SMILES notation for 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-tert-butylpentan-1-amine?
The canonical SMILES for 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-tert-butylpentan-1-amine is CC(CCCNC(C)(C)C)N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-tert-butylpentan-1-amine?
The InChIKey is OAHPPBWRQOQHLL-YJEKIOLLSA-N. The full InChI is InChI=1S/C18H36N2/c1-15(9-7-13-19-18(2,3)4)20-14-8-11-16-10-5-6-12-17(16)20/h15-17,19H,5-14H2,1-4H3/t15?,16-,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]-N-tert-butylpentan-1-amine?
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-tert-butylpentan-1-amine has a molecular weight of 280.50 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 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]-N-tert-butylpentan-1-amine is sourced from PubChem (CID 102728546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).