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

C18H36N2 — CID 102725992

IUPAC3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-ethylheptan-4-amine
SMILESCCCC(NCC)C(CC)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C18H36N2/c1-4-10-16(19-6-3)17(5-2)20-14-9-12-15-11-7-8-13-18(15)20/h15-19H,4-14H2,1-3H3/t15-,16?,17?,18-/m1/s1
InChIKeyQJDWQOJIXXXPEC-AQEOSJORSA-N
MW280.50 g/mol
LogP4.20
Rot. Bonds7

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

3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-ethylheptan-4-amine (PubChem CID 102725992) has the molecular formula C18H36N2 and a molecular weight of 280.50 g/mol. Its IUPAC name is 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-ethylheptan-4-amine.

Molecular Properties

Compound Name3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-ethylheptan-4-amine
PubChem CID102725992
Molecular FormulaC18H36N2
Molecular Weight280.50 g/mol
Exact Mass280.29
IUPAC Name3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-ethylheptan-4-amine
SMILESCCCC(NCC)C(CC)N1CCC[C@H]2CCCC[C@H]21
InChIInChI=1S/C18H36N2/c1-4-10-16(19-6-3)17(5-2)20-14-9-12-15-11-7-8-13-18(15)20/h15-19H,4-14H2,1-3H3/t15-,16?,17?,18-/m1/s1
InChIKeyQJDWQOJIXXXPEC-AQEOSJORSA-N
XLogP4.20
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-ethylheptan-4-amine?
The IUPAC name of 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-ethylheptan-4-amine (CID 102725992) is 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-ethylheptan-4-amine.
What is the SMILES notation for 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-ethylheptan-4-amine?
The canonical SMILES for 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-ethylheptan-4-amine is CCCC(NCC)C(CC)N1CCC[C@H]2CCCC[C@H]21.
What is the InChIKey of 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-ethylheptan-4-amine?
The InChIKey is QJDWQOJIXXXPEC-AQEOSJORSA-N. The full InChI is InChI=1S/C18H36N2/c1-4-10-16(19-6-3)17(5-2)20-14-9-12-15-11-7-8-13-18(15)20/h15-19H,4-14H2,1-3H3/t15-,16?,17?,18-/m1/s1.
What are the key properties of 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-ethylheptan-4-amine?
3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-ethylheptan-4-amine has a molecular weight of 280.50 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-ethylheptan-4-amine is sourced from PubChem (CID 102725992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).