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

C14H23N5O — CID 102729128

IUPAC4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-ethoxy-1,3,5-triazin-2-amine
SMILESCCOc1nc(N)nc(N2CCC[C@H]3CCCC[C@H]32)n1
InChIInChI=1S/C14H23N5O/c1-2-20-14-17-12(15)16-13(18-14)19-9-5-7-10-6-3-4-8-11(10)19/h10-11H,2-9H2,1H3,(H2,15,16,17,18)/t10-,11-/m1/s1
InChIKeyXKAPRUIXVZCEFK-GHMZBOCLSA-N
MW277.37 g/mol
LogP2.01
Rot. Bonds3

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

4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-ethoxy-1,3,5-triazin-2-amine (PubChem CID 102729128) has the molecular formula C14H23N5O and a molecular weight of 277.37 g/mol. Its IUPAC name is 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-ethoxy-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-ethoxy-1,3,5-triazin-2-amine
PubChem CID102729128
Molecular FormulaC14H23N5O
Molecular Weight277.37 g/mol
Exact Mass277.19
IUPAC Name4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-ethoxy-1,3,5-triazin-2-amine
SMILESCCOc1nc(N)nc(N2CCC[C@H]3CCCC[C@H]32)n1
InChIInChI=1S/C14H23N5O/c1-2-20-14-17-12(15)16-13(18-14)19-9-5-7-10-6-3-4-8-11(10)19/h10-11H,2-9H2,1H3,(H2,15,16,17,18)/t10-,11-/m1/s1
InChIKeyXKAPRUIXVZCEFK-GHMZBOCLSA-N
XLogP2.01
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-ethoxy-1,3,5-triazin-2-amine with MolForge

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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]-6-ethoxy-1,3,5-triazin-2-amine?
The IUPAC name of 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-ethoxy-1,3,5-triazin-2-amine (CID 102729128) is 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-ethoxy-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-ethoxy-1,3,5-triazin-2-amine?
The canonical SMILES for 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-ethoxy-1,3,5-triazin-2-amine is CCOc1nc(N)nc(N2CCC[C@H]3CCCC[C@H]32)n1.
What is the InChIKey of 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-ethoxy-1,3,5-triazin-2-amine?
The InChIKey is XKAPRUIXVZCEFK-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H23N5O/c1-2-20-14-17-12(15)16-13(18-14)19-9-5-7-10-6-3-4-8-11(10)19/h10-11H,2-9H2,1H3,(H2,15,16,17,18)/t10-,11-/m1/s1.
What are the key properties of 4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-ethoxy-1,3,5-triazin-2-amine?
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-ethoxy-1,3,5-triazin-2-amine has a molecular weight of 277.37 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 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]-6-ethoxy-1,3,5-triazin-2-amine is sourced from PubChem (CID 102729128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).