3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-ethoxyaniline

C17H26N2O — CID 80730850

IUPAC3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-ethoxyaniline
SMILESCCOc1cc(N)cc(N2CCCC3CCCCC32)c1
InChIInChI=1S/C17H26N2O/c1-2-20-16-11-14(18)10-15(12-16)19-9-5-7-13-6-3-4-8-17(13)19/h10-13,17H,2-9,18H2,1H3
InChIKeyXWFVEFXPIFFSQR-UHFFFAOYSA-N
MW274.41 g/mol
LogP3.83
Rot. Bonds3

About 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-ethoxyaniline

3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-ethoxyaniline (PubChem CID 80730850) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-ethoxyaniline.

Molecular Properties

Compound Name3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-ethoxyaniline
PubChem CID80730850
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-ethoxyaniline
SMILESCCOc1cc(N)cc(N2CCCC3CCCCC32)c1
InChIInChI=1S/C17H26N2O/c1-2-20-16-11-14(18)10-15(12-16)19-9-5-7-13-6-3-4-8-17(13)19/h10-13,17H,2-9,18H2,1H3
InChIKeyXWFVEFXPIFFSQR-UHFFFAOYSA-N
XLogP3.83
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.83
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-ethoxy-5-(2-ethylazepan-1-yl)aniline
CID 104688796
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-fluoroaniline
CID 60874806
3-ethoxy-5-pyrrolidin-1-ylaniline
CID 80725867
3-ethoxy-5-(4-propan-2-ylpiperidin-1-yl)aniline
CID 103505085
3-ethoxy-5-(4-ethylpiperidin-1-yl)aniline
CID 80731205
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-ethoxyaniline
CID 80735103
3-ethoxy-5-(3-methylthiomorpholin-4-yl)aniline
CID 80736092
3-(2-ethylpiperidin-1-yl)-5-methoxyaniline
CID 80721846
4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-6-ethoxy-1,3,5-triazin-2-amine
CID 102729128
3-(cyclohexylmethoxy)-5-ethoxyaniline
CID 80748419
[1-(3-amino-5-methoxyphenyl)pyrrolidin-2-yl]methanol
CID 80731616
3,5-diethoxyaniline
CID 22605063

Frequently Asked Questions

What is the IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-ethoxyaniline?
The IUPAC name of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-ethoxyaniline (CID 80730850) is 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-ethoxyaniline.
What is the SMILES notation for 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-ethoxyaniline?
The canonical SMILES for 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-ethoxyaniline is CCOc1cc(N)cc(N2CCCC3CCCCC32)c1.
What is the InChIKey of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-ethoxyaniline?
The InChIKey is XWFVEFXPIFFSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-2-20-16-11-14(18)10-15(12-16)19-9-5-7-13-6-3-4-8-17(13)19/h10-13,17H,2-9,18H2,1H3.
What are the key properties of 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-ethoxyaniline?
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-ethoxyaniline has a molecular weight of 274.41 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-ethoxyaniline is sourced from PubChem (CID 80730850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).