4-fluoro-5-methoxy-1-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzene-1,2-diamine

C16H24FN3O — CID 65470637

IUPAC4-fluoro-5-methoxy-1-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzene-1,2-diamine
SMILESCOc1cc(NC2CC3CCCC(C2)N3C)c(N)cc1F
InChIInChI=1S/C16H24FN3O/c1-20-11-4-3-5-12(20)7-10(6-11)19-15-9-16(21-2)13(17)8-14(15)18/h8-12,19H,3-7,18H2,1-2H3
InChIKeyPHNYXTKWMZFDJX-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.84
Rot. Bonds3

About 4-fluoro-5-methoxy-1-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzene-1,2-diamine

4-fluoro-5-methoxy-1-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzene-1,2-diamine (PubChem CID 65470637) has the molecular formula C16H24FN3O and a molecular weight of 293.39 g/mol. Its IUPAC name is 4-fluoro-5-methoxy-1-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-fluoro-5-methoxy-1-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzene-1,2-diamine
PubChem CID65470637
Molecular FormulaC16H24FN3O
Molecular Weight293.39 g/mol
Exact Mass293.19
IUPAC Name4-fluoro-5-methoxy-1-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzene-1,2-diamine
SMILESCOc1cc(NC2CC3CCCC(C2)N3C)c(N)cc1F
InChIInChI=1S/C16H24FN3O/c1-20-11-4-3-5-12(20)7-10(6-11)19-15-9-16(21-2)13(17)8-14(15)18/h8-12,19H,3-7,18H2,1-2H3
InChIKeyPHNYXTKWMZFDJX-UHFFFAOYSA-N
XLogP2.84
TPSA50.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methoxy-1-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzene-1,2-diamine?
The IUPAC name of 4-fluoro-5-methoxy-1-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzene-1,2-diamine (CID 65470637) is 4-fluoro-5-methoxy-1-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzene-1,2-diamine.
What is the SMILES notation for 4-fluoro-5-methoxy-1-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzene-1,2-diamine?
The canonical SMILES for 4-fluoro-5-methoxy-1-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzene-1,2-diamine is COc1cc(NC2CC3CCCC(C2)N3C)c(N)cc1F.
What is the InChIKey of 4-fluoro-5-methoxy-1-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzene-1,2-diamine?
The InChIKey is PHNYXTKWMZFDJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O/c1-20-11-4-3-5-12(20)7-10(6-11)19-15-9-16(21-2)13(17)8-14(15)18/h8-12,19H,3-7,18H2,1-2H3.
What are the key properties of 4-fluoro-5-methoxy-1-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzene-1,2-diamine?
4-fluoro-5-methoxy-1-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzene-1,2-diamine has a molecular weight of 293.39 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-methoxy-1-N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)benzene-1,2-diamine is sourced from PubChem (CID 65470637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).