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

C17H27N3 — CID 102726759

IUPAC1-[5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-pyridinyl]propan-1-amine
SMILESCCC(N)c1ccc(N2CCC[C@H]3CCCC[C@H]32)cn1
InChIInChI=1S/C17H27N3/c1-2-15(18)16-10-9-14(12-19-16)20-11-5-7-13-6-3-4-8-17(13)20/h9-10,12-13,15,17H,2-8,11,18H2,1H3/t13-,15?,17-/m1/s1
InChIKeyIKZKRBHRLNAXRP-GWHNWCKOSA-N
MW273.42 g/mol
LogP3.65
Rot. Bonds3

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

1-[5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-pyridinyl]propan-1-amine (PubChem CID 102726759) has the molecular formula C17H27N3 and a molecular weight of 273.42 g/mol. Its IUPAC name is 1-[5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-pyridinyl]propan-1-amine.

Molecular Properties

Compound Name1-[5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-pyridinyl]propan-1-amine
PubChem CID102726759
Molecular FormulaC17H27N3
Molecular Weight273.42 g/mol
Exact Mass273.22
IUPAC Name1-[5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-pyridinyl]propan-1-amine
SMILESCCC(N)c1ccc(N2CCC[C@H]3CCCC[C@H]32)cn1
InChIInChI=1S/C17H27N3/c1-2-15(18)16-10-9-14(12-19-16)20-11-5-7-13-6-3-4-8-17(13)20/h9-10,12-13,15,17H,2-8,11,18H2,1H3/t13-,15?,17-/m1/s1
InChIKeyIKZKRBHRLNAXRP-GWHNWCKOSA-N
XLogP3.65
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-pyridinyl]propan-1-amine?
The IUPAC name of 1-[5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-pyridinyl]propan-1-amine (CID 102726759) is 1-[5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-pyridinyl]propan-1-amine.
What is the SMILES notation for 1-[5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-pyridinyl]propan-1-amine?
The canonical SMILES for 1-[5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-pyridinyl]propan-1-amine is CCC(N)c1ccc(N2CCC[C@H]3CCCC[C@H]32)cn1.
What is the InChIKey of 1-[5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-pyridinyl]propan-1-amine?
The InChIKey is IKZKRBHRLNAXRP-GWHNWCKOSA-N. The full InChI is InChI=1S/C17H27N3/c1-2-15(18)16-10-9-14(12-19-16)20-11-5-7-13-6-3-4-8-17(13)20/h9-10,12-13,15,17H,2-8,11,18H2,1H3/t13-,15?,17-/m1/s1.
What are the key properties of 1-[5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-pyridinyl]propan-1-amine?
1-[5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-pyridinyl]propan-1-amine has a molecular weight of 273.42 g/mol, XLogP of 3.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-pyridinyl]propan-1-amine is sourced from PubChem (CID 102726759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).