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

C16H23BrN2O — CID 62913085

IUPAC1-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-bromophenyl]ethanamine
SMILESCC(N)c1ccc(N2CCOC3CCCCC32)c(Br)c1
InChIInChI=1S/C16H23BrN2O/c1-11(18)12-6-7-14(13(17)10-12)19-8-9-20-16-5-3-2-4-15(16)19/h6-7,10-11,15-16H,2-5,8-9,18H2,1H3
InChIKeyUPHKUFSSZWGSRU-UHFFFAOYSA-N
MW339.28 g/mol
LogP3.62
Rot. Bonds2

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

1-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-bromophenyl]ethanamine (PubChem CID 62913085) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is 1-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-bromophenyl]ethanamine.

Molecular Properties

Compound Name1-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-bromophenyl]ethanamine
PubChem CID62913085
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC Name1-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-bromophenyl]ethanamine
SMILESCC(N)c1ccc(N2CCOC3CCCCC32)c(Br)c1
InChIInChI=1S/C16H23BrN2O/c1-11(18)12-6-7-14(13(17)10-12)19-8-9-20-16-5-3-2-4-15(16)19/h6-7,10-11,15-16H,2-5,8-9,18H2,1H3
InChIKeyUPHKUFSSZWGSRU-UHFFFAOYSA-N
XLogP3.62
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-bromobenzenecarbothioamide
CID 82804447
(1S)-1-[3-bromo-4-(2-ethylpiperidin-1-yl)phenyl]ethanamine
CID 63368268
1-[3-bromo-4-(2-cyclopentylpyrrolidin-1-yl)phenyl]ethanol
CID 62912700
1-(3-bromo-4-morpholin-4-ylphenyl)ethanamine
CID 62908814
4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-(difluoromethyl)aniline
CID 63733939
2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-5-bromobenzenecarbothioamide
CID 114891614
(1S)-1-[3-bromo-4-(4-methylpiperidin-1-yl)phenyl]ethanamine
CID 78935793
1-[3-bromo-4-(1,4-oxazepan-4-yl)phenyl]ethanamine
CID 62973068
(1R)-1-[4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-nitrophenyl]ethanol
CID 63372647
(1S)-1-[4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-chlorophenyl]ethanamine
CID 82751036
(1R)-1-[3-chloro-4-(2-cyclopentylpyrrolidin-1-yl)phenyl]ethanamine
CID 63368798
1-[3-bromo-4-(2,4-dimethylpiperazin-1-yl)phenyl]ethanamine
CID 114087057

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-yl)-3-bromophenyl]ethanamine?
The IUPAC name of 1-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-bromophenyl]ethanamine (CID 62913085) is 1-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-bromophenyl]ethanamine.
What is the SMILES notation for 1-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-bromophenyl]ethanamine?
The canonical SMILES for 1-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-bromophenyl]ethanamine is CC(N)c1ccc(N2CCOC3CCCCC32)c(Br)c1.
What is the InChIKey of 1-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-bromophenyl]ethanamine?
The InChIKey is UPHKUFSSZWGSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/c1-11(18)12-6-7-14(13(17)10-12)19-8-9-20-16-5-3-2-4-15(16)19/h6-7,10-11,15-16H,2-5,8-9,18H2,1H3.
What are the key properties of 1-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-bromophenyl]ethanamine?
1-[4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-bromophenyl]ethanamine has a molecular weight of 339.28 g/mol, XLogP of 3.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 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-yl)-3-bromophenyl]ethanamine is sourced from PubChem (CID 62913085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).