N-ethyl-1-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]ethanamine

C15H23FN2O — CID 62974667

IUPACN-ethyl-1-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]ethanamine
SMILESCCNC(C)c1ccc(N2CCCOCC2)c(F)c1
InChIInChI=1S/C15H23FN2O/c1-3-17-12(2)13-5-6-15(14(16)11-13)18-7-4-9-19-10-8-18/h5-6,11-12,17H,3-4,7-10H2,1-2H3
InChIKeyITYQEYZOTQJLMR-UHFFFAOYSA-N
MW266.36 g/mol
LogP2.72
Rot. Bonds4

About N-ethyl-1-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]ethanamine

N-ethyl-1-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]ethanamine (PubChem CID 62974667) has the molecular formula C15H23FN2O and a molecular weight of 266.36 g/mol. Its IUPAC name is N-ethyl-1-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]ethanamine.

Molecular Properties

Compound NameN-ethyl-1-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]ethanamine
PubChem CID62974667
Molecular FormulaC15H23FN2O
Molecular Weight266.36 g/mol
Exact Mass266.18
IUPAC NameN-ethyl-1-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]ethanamine
SMILESCCNC(C)c1ccc(N2CCCOCC2)c(F)c1
InChIInChI=1S/C15H23FN2O/c1-3-17-12(2)13-5-6-15(14(16)11-13)18-7-4-9-19-10-8-18/h5-6,11-12,17H,3-4,7-10H2,1-2H3
InChIKeyITYQEYZOTQJLMR-UHFFFAOYSA-N
XLogP2.72
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze N-ethyl-1-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]ethanamine?
The IUPAC name of N-ethyl-1-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]ethanamine (CID 62974667) is N-ethyl-1-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]ethanamine.
What is the SMILES notation for N-ethyl-1-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]ethanamine?
The canonical SMILES for N-ethyl-1-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]ethanamine is CCNC(C)c1ccc(N2CCCOCC2)c(F)c1.
What is the InChIKey of N-ethyl-1-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]ethanamine?
The InChIKey is ITYQEYZOTQJLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23FN2O/c1-3-17-12(2)13-5-6-15(14(16)11-13)18-7-4-9-19-10-8-18/h5-6,11-12,17H,3-4,7-10H2,1-2H3.
What are the key properties of N-ethyl-1-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]ethanamine?
N-ethyl-1-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]ethanamine has a molecular weight of 266.36 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[3-fluoro-4-(1,4-oxazepan-4-yl)phenyl]ethanamine is sourced from PubChem (CID 62974667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).