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

C16H23BrN2O — CID 62558941

IUPACN-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-2-bromoaniline
SMILESBrc1ccccc1NCCN1CCOC2CCCCC21
InChIInChI=1S/C16H23BrN2O/c17-13-5-1-2-6-14(13)18-9-10-19-11-12-20-16-8-4-3-7-15(16)19/h1-2,5-6,15-16,18H,3-4,7-12H2
InChIKeyJQNVFCVYJPDSHC-UHFFFAOYSA-N
MW339.28 g/mol
LogP3.50
Rot. Bonds4

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

N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-2-bromoaniline (PubChem CID 62558941) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-2-bromoaniline.

Molecular Properties

Compound NameN-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-2-bromoaniline
PubChem CID62558941
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC NameN-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-2-bromoaniline
SMILESBrc1ccccc1NCCN1CCOC2CCCCC21
InChIInChI=1S/C16H23BrN2O/c17-13-5-1-2-6-14(13)18-9-10-19-11-12-20-16-8-4-3-7-15(16)19/h1-2,5-6,15-16,18H,3-4,7-12H2
InChIKeyJQNVFCVYJPDSHC-UHFFFAOYSA-N
XLogP3.50
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-2-bromoaniline?
The IUPAC name of N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-2-bromoaniline (CID 62558941) is N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-2-bromoaniline.
What is the SMILES notation for N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-2-bromoaniline?
The canonical SMILES for N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-2-bromoaniline is Brc1ccccc1NCCN1CCOC2CCCCC21.
What is the InChIKey of N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-2-bromoaniline?
The InChIKey is JQNVFCVYJPDSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/c17-13-5-1-2-6-14(13)18-9-10-19-11-12-20-16-8-4-3-7-15(16)19/h1-2,5-6,15-16,18H,3-4,7-12H2.
What are the key properties of N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-2-bromoaniline?
N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-2-bromoaniline has a molecular weight of 339.28 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]-2-bromoaniline is sourced from PubChem (CID 62558941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).