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

C17H32N2O2 — CID 63740873

IUPACN-[[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)oxan-3-yl]methyl]ethanamine
SMILESCCNCC1(CN2CCOC3CCCCC32)CCCOC1
InChIInChI=1S/C17H32N2O2/c1-2-18-12-17(8-5-10-20-14-17)13-19-9-11-21-16-7-4-3-6-15(16)19/h15-16,18H,2-14H2,1H3
InChIKeyDMNJFVQIMMXNBP-UHFFFAOYSA-N
MW296.45 g/mol
LogP2.04
Rot. Bonds5

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

N-[[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)oxan-3-yl]methyl]ethanamine (PubChem CID 63740873) has the molecular formula C17H32N2O2 and a molecular weight of 296.45 g/mol. Its IUPAC name is N-[[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)oxan-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)oxan-3-yl]methyl]ethanamine
PubChem CID63740873
Molecular FormulaC17H32N2O2
Molecular Weight296.45 g/mol
Exact Mass296.25
IUPAC NameN-[[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)oxan-3-yl]methyl]ethanamine
SMILESCCNCC1(CN2CCOC3CCCCC32)CCCOC1
InChIInChI=1S/C17H32N2O2/c1-2-18-12-17(8-5-10-20-14-17)13-19-9-11-21-16-7-4-3-6-15(16)19/h15-16,18H,2-14H2,1H3
InChIKeyDMNJFVQIMMXNBP-UHFFFAOYSA-N
XLogP2.04
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)oxan-3-yl]methyl]ethanamine with MolForge

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Related Compounds

N-[[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)cyclohexyl]methyl]ethanamine
CID 62258681
1-[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)oxolan-3-yl]-N-methylmethanamine
CID 62258848
N-[[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)oxolan-3-yl]methyl]ethanamine
CID 62258423
N-[[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)cyclopentyl]methyl]propan-1-amine
CID 62259362
[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)oxan-3-yl]methanol
CID 55241861
[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)oxan-3-yl]methanamine
CID 55243016
1-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)oxan-4-yl]-N-methylmethanamine
CID 62392564
N-[[1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)cyclohexyl]methyl]propan-2-amine
CID 62260424
N-[[3-[(2-methylpiperidin-1-yl)methyl]oxolan-3-yl]methyl]ethanamine
CID 62263729
N-[[4-[(2-cyclopentylpyrrolidin-1-yl)methyl]oxan-4-yl]methyl]ethanamine
CID 62391325
N-[[3-(morpholin-4-ylmethyl)oxan-3-yl]methyl]ethanamine
CID 63740455
N-[[3-[(2,5-dimethylmorpholin-4-yl)methyl]oxan-3-yl]methyl]ethanamine
CID 55243401

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)oxan-3-yl]methyl]ethanamine?
The IUPAC name of N-[[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)oxan-3-yl]methyl]ethanamine (CID 63740873) is N-[[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)oxan-3-yl]methyl]ethanamine.
What is the SMILES notation for N-[[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)oxan-3-yl]methyl]ethanamine?
The canonical SMILES for N-[[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)oxan-3-yl]methyl]ethanamine is CCNCC1(CN2CCOC3CCCCC32)CCCOC1.
What is the InChIKey of N-[[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)oxan-3-yl]methyl]ethanamine?
The InChIKey is DMNJFVQIMMXNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O2/c1-2-18-12-17(8-5-10-20-14-17)13-19-9-11-21-16-7-4-3-6-15(16)19/h15-16,18H,2-14H2,1H3.
What are the key properties of N-[[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)oxan-3-yl]methyl]ethanamine?
N-[[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)oxan-3-yl]methyl]ethanamine has a molecular weight of 296.45 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)oxan-3-yl]methyl]ethanamine is sourced from PubChem (CID 63740873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).