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

C16H30N2O2 — CID 62392564

IUPAC1-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)oxan-4-yl]-N-methylmethanamine
SMILESCNCC1(CN2CCOC3CCCCC32)CCOCC1
InChIInChI=1S/C16H30N2O2/c1-17-12-16(6-9-19-10-7-16)13-18-8-11-20-15-5-3-2-4-14(15)18/h14-15,17H,2-13H2,1H3
InChIKeyDNENOVLVUGSAFM-UHFFFAOYSA-N
MW282.43 g/mol
LogP1.65
Rot. Bonds4

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

1-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)oxan-4-yl]-N-methylmethanamine (PubChem CID 62392564) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 1-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)oxan-4-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)oxan-4-yl]-N-methylmethanamine
PubChem CID62392564
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Name1-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)oxan-4-yl]-N-methylmethanamine
SMILESCNCC1(CN2CCOC3CCCCC32)CCOCC1
InChIInChI=1S/C16H30N2O2/c1-17-12-16(6-9-19-10-7-16)13-18-8-11-20-15-5-3-2-4-14(15)18/h14-15,17H,2-13H2,1H3
InChIKeyDNENOVLVUGSAFM-UHFFFAOYSA-N
XLogP1.65
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)oxan-4-yl]-N-methylmethanamine?
The IUPAC name of 1-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)oxan-4-yl]-N-methylmethanamine (CID 62392564) is 1-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)oxan-4-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)oxan-4-yl]-N-methylmethanamine?
The canonical SMILES for 1-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)oxan-4-yl]-N-methylmethanamine is CNCC1(CN2CCOC3CCCCC32)CCOCC1.
What is the InChIKey of 1-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)oxan-4-yl]-N-methylmethanamine?
The InChIKey is DNENOVLVUGSAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2/c1-17-12-16(6-9-19-10-7-16)13-18-8-11-20-15-5-3-2-4-14(15)18/h14-15,17H,2-13H2,1H3.
What are the key properties of 1-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)oxan-4-yl]-N-methylmethanamine?
1-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)oxan-4-yl]-N-methylmethanamine has a molecular weight of 282.43 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)oxan-4-yl]-N-methylmethanamine is sourced from PubChem (CID 62392564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).