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

C16H24N2O — CID 65347854

IUPAC3-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]aniline
SMILESNc1cccc(CCN2CCOC3CCCCC32)c1
InChIInChI=1S/C16H24N2O/c17-14-5-3-4-13(12-14)8-9-18-10-11-19-16-7-2-1-6-15(16)18/h3-5,12,15-16H,1-2,6-11,17H2
InChIKeyAZHXHJOKAVXKDF-UHFFFAOYSA-N
MW260.38 g/mol
LogP2.45
Rot. Bonds3

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

3-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]aniline (PubChem CID 65347854) has the molecular formula C16H24N2O and a molecular weight of 260.38 g/mol. Its IUPAC name is 3-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]aniline.

Molecular Properties

Compound Name3-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]aniline
PubChem CID65347854
Molecular FormulaC16H24N2O
Molecular Weight260.38 g/mol
Exact Mass260.19
IUPAC Name3-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]aniline
SMILESNc1cccc(CCN2CCOC3CCCCC32)c1
InChIInChI=1S/C16H24N2O/c17-14-5-3-4-13(12-14)8-9-18-10-11-19-16-7-2-1-6-15(16)18/h3-5,12,15-16H,1-2,6-11,17H2
InChIKeyAZHXHJOKAVXKDF-UHFFFAOYSA-N
XLogP2.45
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)ethyl]aniline
CID 65349982
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3-aminophenyl)methanone
CID 54906161
(4aR,8aR)-4-benzyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 86634407
2-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)propyl]aniline
CID 107274411
(4aS,7aS)-4-[2-(4-nitrophenyl)ethyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 96549114
[3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-fluorophenyl]methanamine
CID 107113319
(4aR,8aS)-4-[2-(2-ethylpyrazol-3-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 124731473
4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-2,6-dichloroaniline
CID 82833402
1-[2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)ethyl]pyrazol-3-amine
CID 63316357
4-[2-(1,3-dioxan-2-yl)ethyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 66475128
(1S,6S,9S)-5-[2-(3,4-dimethoxyphenyl)ethyl]-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonane
CID 124797539
1-[6-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)-2-pyridinyl]-N-methylmethanamine
CID 106906421

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]aniline?
The IUPAC name of 3-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]aniline (CID 65347854) is 3-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]aniline.
What is the SMILES notation for 3-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]aniline?
The canonical SMILES for 3-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]aniline is Nc1cccc(CCN2CCOC3CCCCC32)c1.
What is the InChIKey of 3-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]aniline?
The InChIKey is AZHXHJOKAVXKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O/c17-14-5-3-4-13(12-14)8-9-18-10-11-19-16-7-2-1-6-15(16)18/h3-5,12,15-16H,1-2,6-11,17H2.
What are the key properties of 3-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]aniline?
3-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]aniline has a molecular weight of 260.38 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)ethyl]aniline is sourced from PubChem (CID 65347854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).