2-(7-fluoro-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3-(furan-2-yl)-N-methylpropan-1-amine;methanesulfonate

C20H27FNO5S- — CID 19882542

IUPAC2-(7-fluoro-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3-(furan-2-yl)-N-methylpropan-1-amine;methanesulfonate
SMILESCNCC(Cc1ccco1)C1CCCc2cc(OC)c(F)cc21.CS(=O)(=O)[O-]
InChIInChI=1S/C19H24FNO2.CH4O3S/c1-21-12-14(9-15-6-4-8-23-15)16-7-3-5-13-10-19(22-2)18(20)11-17(13)16;1-5(2,3)4/h4,6,8,10-11,14,16,21H,3,5,7,9,12H2,1-2H3;1H3,(H,2,3,4)/p-1
InChIKeyPPJKJDDLOSRWRR-UHFFFAOYSA-M
MW412.50 g/mol
LogP3.09
Rot. Bonds6

About 2-(7-fluoro-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3-(furan-2-yl)-N-methylpropan-1-amine;methanesulfonate

2-(7-fluoro-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3-(furan-2-yl)-N-methylpropan-1-amine;methanesulfonate (PubChem CID 19882542) has the molecular formula C20H27FNO5S- and a molecular weight of 412.50 g/mol. Its IUPAC name is 2-(7-fluoro-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3-(furan-2-yl)-N-methylpropan-1-amine;methanesulfonate.

Molecular Properties

Compound Name2-(7-fluoro-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3-(furan-2-yl)-N-methylpropan-1-amine;methanesulfonate
PubChem CID19882542
Molecular FormulaC20H27FNO5S-
Molecular Weight412.50 g/mol
Exact Mass412.16
IUPAC Name2-(7-fluoro-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3-(furan-2-yl)-N-methylpropan-1-amine;methanesulfonate
SMILESCNCC(Cc1ccco1)C1CCCc2cc(OC)c(F)cc21.CS(=O)(=O)[O-]
InChIInChI=1S/C19H24FNO2.CH4O3S/c1-21-12-14(9-15-6-4-8-23-15)16-7-3-5-13-10-19(22-2)18(20)11-17(13)16;1-5(2,3)4/h4,6,8,10-11,14,16,21H,3,5,7,9,12H2,1-2H3;1H3,(H,2,3,4)/p-1
InChIKeyPPJKJDDLOSRWRR-UHFFFAOYSA-M
XLogP3.09
TPSA91.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoro-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3-(furan-2-yl)-N-methylpropan-1-amine;methanesulfonate?
The IUPAC name of 2-(7-fluoro-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3-(furan-2-yl)-N-methylpropan-1-amine;methanesulfonate (CID 19882542) is 2-(7-fluoro-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3-(furan-2-yl)-N-methylpropan-1-amine;methanesulfonate.
What is the SMILES notation for 2-(7-fluoro-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3-(furan-2-yl)-N-methylpropan-1-amine;methanesulfonate?
The canonical SMILES for 2-(7-fluoro-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3-(furan-2-yl)-N-methylpropan-1-amine;methanesulfonate is CNCC(Cc1ccco1)C1CCCc2cc(OC)c(F)cc21.CS(=O)(=O)[O-].
What is the InChIKey of 2-(7-fluoro-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3-(furan-2-yl)-N-methylpropan-1-amine;methanesulfonate?
The InChIKey is PPJKJDDLOSRWRR-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H24FNO2.CH4O3S/c1-21-12-14(9-15-6-4-8-23-15)16-7-3-5-13-10-19(22-2)18(20)11-17(13)16;1-5(2,3)4/h4,6,8,10-11,14,16,21H,3,5,7,9,12H2,1-2H3;1H3,(H,2,3,4)/p-1.
What are the key properties of 2-(7-fluoro-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3-(furan-2-yl)-N-methylpropan-1-amine;methanesulfonate?
2-(7-fluoro-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3-(furan-2-yl)-N-methylpropan-1-amine;methanesulfonate has a molecular weight of 412.50 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-fluoro-6-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-3-(furan-2-yl)-N-methylpropan-1-amine;methanesulfonate is sourced from PubChem (CID 19882542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).