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

C16H25N3 — CID 102726770

IUPAC1-[6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-pyridinyl]ethanamine
SMILESCC(N)c1ccc(N2CCC[C@H]3CCCC[C@H]32)nc1
InChIInChI=1S/C16H25N3/c1-12(17)14-8-9-16(18-11-14)19-10-4-6-13-5-2-3-7-15(13)19/h8-9,11-13,15H,2-7,10,17H2,1H3/t12?,13-,15-/m1/s1
InChIKeyFWFQIRPDPYXBPH-JYRZLJSNSA-N
MW259.40 g/mol
LogP3.26
Rot. Bonds2

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

1-[6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-pyridinyl]ethanamine (PubChem CID 102726770) has the molecular formula C16H25N3 and a molecular weight of 259.40 g/mol. Its IUPAC name is 1-[6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-pyridinyl]ethanamine.

Molecular Properties

Compound Name1-[6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-pyridinyl]ethanamine
PubChem CID102726770
Molecular FormulaC16H25N3
Molecular Weight259.40 g/mol
Exact Mass259.20
IUPAC Name1-[6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-pyridinyl]ethanamine
SMILESCC(N)c1ccc(N2CCC[C@H]3CCCC[C@H]32)nc1
InChIInChI=1S/C16H25N3/c1-12(17)14-8-9-16(18-11-14)19-10-4-6-13-5-2-3-7-15(13)19/h8-9,11-13,15H,2-7,10,17H2,1H3/t12?,13-,15-/m1/s1
InChIKeyFWFQIRPDPYXBPH-JYRZLJSNSA-N
XLogP3.26
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.40
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-pyridinyl]ethanamine?
The IUPAC name of 1-[6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-pyridinyl]ethanamine (CID 102726770) is 1-[6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-pyridinyl]ethanamine.
What is the SMILES notation for 1-[6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-pyridinyl]ethanamine?
The canonical SMILES for 1-[6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-pyridinyl]ethanamine is CC(N)c1ccc(N2CCC[C@H]3CCCC[C@H]32)nc1.
What is the InChIKey of 1-[6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-pyridinyl]ethanamine?
The InChIKey is FWFQIRPDPYXBPH-JYRZLJSNSA-N. The full InChI is InChI=1S/C16H25N3/c1-12(17)14-8-9-16(18-11-14)19-10-4-6-13-5-2-3-7-15(13)19/h8-9,11-13,15H,2-7,10,17H2,1H3/t12?,13-,15-/m1/s1.
What are the key properties of 1-[6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-pyridinyl]ethanamine?
1-[6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-pyridinyl]ethanamine has a molecular weight of 259.40 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-pyridinyl]ethanamine is sourced from PubChem (CID 102726770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).