1-[5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-pyridinyl]-N-ethylethanamine

C17H27N3O — CID 83110270

IUPAC1-[5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-pyridinyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(N2CCOC3CCCCC32)cn1
InChIInChI=1S/C17H27N3O/c1-3-18-13(2)15-9-8-14(12-19-15)20-10-11-21-17-7-5-4-6-16(17)20/h8-9,12-13,16-18H,3-7,10-11H2,1-2H3
InChIKeySEAAONRAMPXKIF-UHFFFAOYSA-N
MW289.42 g/mol
LogP2.90
Rot. Bonds4

About 1-[5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-pyridinyl]-N-ethylethanamine

1-[5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-pyridinyl]-N-ethylethanamine (PubChem CID 83110270) has the molecular formula C17H27N3O and a molecular weight of 289.42 g/mol. Its IUPAC name is 1-[5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-pyridinyl]-N-ethylethanamine.

Molecular Properties

Compound Name1-[5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-pyridinyl]-N-ethylethanamine
PubChem CID83110270
Molecular FormulaC17H27N3O
Molecular Weight289.42 g/mol
Exact Mass289.22
IUPAC Name1-[5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-pyridinyl]-N-ethylethanamine
SMILESCCNC(C)c1ccc(N2CCOC3CCCCC32)cn1
InChIInChI=1S/C17H27N3O/c1-3-18-13(2)15-9-8-14(12-19-15)20-10-11-21-17-7-5-4-6-16(17)20/h8-9,12-13,16-18H,3-7,10-11H2,1-2H3
InChIKeySEAAONRAMPXKIF-UHFFFAOYSA-N
XLogP2.90
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-pyridinyl]-N-ethylethanamine?
The IUPAC name of 1-[5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-pyridinyl]-N-ethylethanamine (CID 83110270) is 1-[5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-pyridinyl]-N-ethylethanamine.
What is the SMILES notation for 1-[5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-pyridinyl]-N-ethylethanamine?
The canonical SMILES for 1-[5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-pyridinyl]-N-ethylethanamine is CCNC(C)c1ccc(N2CCOC3CCCCC32)cn1.
What is the InChIKey of 1-[5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-pyridinyl]-N-ethylethanamine?
The InChIKey is SEAAONRAMPXKIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O/c1-3-18-13(2)15-9-8-14(12-19-15)20-10-11-21-17-7-5-4-6-16(17)20/h8-9,12-13,16-18H,3-7,10-11H2,1-2H3.
What are the key properties of 1-[5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-pyridinyl]-N-ethylethanamine?
1-[5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-pyridinyl]-N-ethylethanamine has a molecular weight of 289.42 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-pyridinyl]-N-ethylethanamine is sourced from PubChem (CID 83110270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).