3-fluoro-1-methoxy-1-[4-(1,4-oxazepan-4-yl)phenyl]propan-2-amine

C15H23FN2O2 — CID 145467756

IUPAC3-fluoro-1-methoxy-1-[4-(1,4-oxazepan-4-yl)phenyl]propan-2-amine
SMILESCOC(c1ccc(N2CCCOCC2)cc1)C(N)CF
InChIInChI=1S/C15H23FN2O2/c1-19-15(14(17)11-16)12-3-5-13(6-4-12)18-7-2-9-20-10-8-18/h3-6,14-15H,2,7-11,17H2,1H3
InChIKeyWREYOUSMJJTGCU-UHFFFAOYSA-N
MW282.36 g/mol
LogP1.90
Rot. Bonds5

About 3-fluoro-1-methoxy-1-[4-(1,4-oxazepan-4-yl)phenyl]propan-2-amine

3-fluoro-1-methoxy-1-[4-(1,4-oxazepan-4-yl)phenyl]propan-2-amine (PubChem CID 145467756) has the molecular formula C15H23FN2O2 and a molecular weight of 282.36 g/mol. Its IUPAC name is 3-fluoro-1-methoxy-1-[4-(1,4-oxazepan-4-yl)phenyl]propan-2-amine.

Molecular Properties

Compound Name3-fluoro-1-methoxy-1-[4-(1,4-oxazepan-4-yl)phenyl]propan-2-amine
PubChem CID145467756
Molecular FormulaC15H23FN2O2
Molecular Weight282.36 g/mol
Exact Mass282.17
IUPAC Name3-fluoro-1-methoxy-1-[4-(1,4-oxazepan-4-yl)phenyl]propan-2-amine
SMILESCOC(c1ccc(N2CCCOCC2)cc1)C(N)CF
InChIInChI=1S/C15H23FN2O2/c1-19-15(14(17)11-16)12-3-5-13(6-4-12)18-7-2-9-20-10-8-18/h3-6,14-15H,2,7-11,17H2,1H3
InChIKeyWREYOUSMJJTGCU-UHFFFAOYSA-N
XLogP1.90
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-methoxy-1-[4-(1,4-oxazepan-4-yl)phenyl]propan-2-amine?
The IUPAC name of 3-fluoro-1-methoxy-1-[4-(1,4-oxazepan-4-yl)phenyl]propan-2-amine (CID 145467756) is 3-fluoro-1-methoxy-1-[4-(1,4-oxazepan-4-yl)phenyl]propan-2-amine.
What is the SMILES notation for 3-fluoro-1-methoxy-1-[4-(1,4-oxazepan-4-yl)phenyl]propan-2-amine?
The canonical SMILES for 3-fluoro-1-methoxy-1-[4-(1,4-oxazepan-4-yl)phenyl]propan-2-amine is COC(c1ccc(N2CCCOCC2)cc1)C(N)CF.
What is the InChIKey of 3-fluoro-1-methoxy-1-[4-(1,4-oxazepan-4-yl)phenyl]propan-2-amine?
The InChIKey is WREYOUSMJJTGCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2O2/c1-19-15(14(17)11-16)12-3-5-13(6-4-12)18-7-2-9-20-10-8-18/h3-6,14-15H,2,7-11,17H2,1H3.
What are the key properties of 3-fluoro-1-methoxy-1-[4-(1,4-oxazepan-4-yl)phenyl]propan-2-amine?
3-fluoro-1-methoxy-1-[4-(1,4-oxazepan-4-yl)phenyl]propan-2-amine has a molecular weight of 282.36 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-methoxy-1-[4-(1,4-oxazepan-4-yl)phenyl]propan-2-amine is sourced from PubChem (CID 145467756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).