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

C16H25N3O — CID 106906421

IUPAC1-[6-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-pyridinyl]-N-methylmethanamine
SMILESCNCc1cccc(CN2CCOC3CCCCC32)n1
InChIInChI=1S/C16H25N3O/c1-17-11-13-5-4-6-14(18-13)12-19-9-10-20-16-8-3-2-7-15(16)19/h4-6,15-17H,2-3,7-12H2,1H3
InChIKeyXVLJEAJVPDGYLI-UHFFFAOYSA-N
MW275.40 g/mol
LogP1.94
Rot. Bonds4

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

1-[6-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-pyridinyl]-N-methylmethanamine (PubChem CID 106906421) has the molecular formula C16H25N3O and a molecular weight of 275.40 g/mol. Its IUPAC name is 1-[6-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-pyridinyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[6-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-pyridinyl]-N-methylmethanamine
PubChem CID106906421
Molecular FormulaC16H25N3O
Molecular Weight275.40 g/mol
Exact Mass275.20
IUPAC Name1-[6-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-pyridinyl]-N-methylmethanamine
SMILESCNCc1cccc(CN2CCOC3CCCCC32)n1
InChIInChI=1S/C16H25N3O/c1-17-11-13-5-4-6-14(18-13)12-19-9-10-20-16-8-3-2-7-15(16)19/h4-6,15-17H,2-3,7-12H2,1H3
InChIKeyXVLJEAJVPDGYLI-UHFFFAOYSA-N
XLogP1.94
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-pyridinyl]-N-methylmethanamine?
The IUPAC name of 1-[6-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-pyridinyl]-N-methylmethanamine (CID 106906421) is 1-[6-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-pyridinyl]-N-methylmethanamine.
What is the SMILES notation for 1-[6-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-pyridinyl]-N-methylmethanamine?
The canonical SMILES for 1-[6-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-pyridinyl]-N-methylmethanamine is CNCc1cccc(CN2CCOC3CCCCC32)n1.
What is the InChIKey of 1-[6-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-pyridinyl]-N-methylmethanamine?
The InChIKey is XVLJEAJVPDGYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O/c1-17-11-13-5-4-6-14(18-13)12-19-9-10-20-16-8-3-2-7-15(16)19/h4-6,15-17H,2-3,7-12H2,1H3.
What are the key properties of 1-[6-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-pyridinyl]-N-methylmethanamine?
1-[6-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-pyridinyl]-N-methylmethanamine has a molecular weight of 275.40 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-pyridinyl]-N-methylmethanamine is sourced from PubChem (CID 106906421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).