3-[[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methoxy]aniline

C16H25N2O+ — CID 7661953

IUPAC3-[[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methoxy]aniline
SMILESNc1cccc(OC[C@@H]2CCC[NH+]3CCCC[C@@H]23)c1
InChIInChI=1S/C16H24N2O/c17-14-6-3-7-15(11-14)19-12-13-5-4-10-18-9-2-1-8-16(13)18/h3,6-7,11,13,16H,1-2,4-5,8-10,12,17H2/p+1/t13-,16-/m0/s1
InChIKeyHDXSSQBGRXLIOW-BBRMVZONSA-O
MW261.39 g/mol
LogP1.50
Rot. Bonds3

About 3-[[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methoxy]aniline

3-[[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methoxy]aniline (PubChem CID 7661953) has the molecular formula C16H25N2O+ and a molecular weight of 261.39 g/mol. Its IUPAC name is 3-[[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methoxy]aniline.

Molecular Properties

Compound Name3-[[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methoxy]aniline
PubChem CID7661953
Molecular FormulaC16H25N2O+
Molecular Weight261.39 g/mol
Exact Mass261.20
IUPAC Name3-[[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methoxy]aniline
SMILESNc1cccc(OC[C@@H]2CCC[NH+]3CCCC[C@@H]23)c1
InChIInChI=1S/C16H24N2O/c17-14-6-3-7-15(11-14)19-12-13-5-4-10-18-9-2-1-8-16(13)18/h3,6-7,11,13,16H,1-2,4-5,8-10,12,17H2/p+1/t13-,16-/m0/s1
InChIKeyHDXSSQBGRXLIOW-BBRMVZONSA-O
XLogP1.50
TPSA39.69 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.39
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methoxy]aniline?
The IUPAC name of 3-[[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methoxy]aniline (CID 7661953) is 3-[[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methoxy]aniline.
What is the SMILES notation for 3-[[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methoxy]aniline?
The canonical SMILES for 3-[[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methoxy]aniline is Nc1cccc(OC[C@@H]2CCC[NH+]3CCCC[C@@H]23)c1.
What is the InChIKey of 3-[[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methoxy]aniline?
The InChIKey is HDXSSQBGRXLIOW-BBRMVZONSA-O. The full InChI is InChI=1S/C16H24N2O/c17-14-6-3-7-15(11-14)19-12-13-5-4-10-18-9-2-1-8-16(13)18/h3,6-7,11,13,16H,1-2,4-5,8-10,12,17H2/p+1/t13-,16-/m0/s1.
What are the key properties of 3-[[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methoxy]aniline?
3-[[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methoxy]aniline has a molecular weight of 261.39 g/mol, XLogP of 1.50, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methoxy]aniline is sourced from PubChem (CID 7661953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).