2-[3-fluoro-5-(4-methyl-1,4-diazepan-1-yl)phenoxy]-N,N-dimethylethanamine

C16H26FN3O — CID 122182206

IUPAC2-[3-fluoro-5-(4-methyl-1,4-diazepan-1-yl)phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1cc(F)cc(N2CCCN(C)CC2)c1
InChIInChI=1S/C16H26FN3O/c1-18(2)9-10-21-16-12-14(17)11-15(13-16)20-6-4-5-19(3)7-8-20/h11-13H,4-10H2,1-3H3
InChIKeyFYRQSOOBVZIYSD-UHFFFAOYSA-N
MW295.40 g/mol
LogP1.91
Rot. Bonds5

About 2-[3-fluoro-5-(4-methyl-1,4-diazepan-1-yl)phenoxy]-N,N-dimethylethanamine

2-[3-fluoro-5-(4-methyl-1,4-diazepan-1-yl)phenoxy]-N,N-dimethylethanamine (PubChem CID 122182206) has the molecular formula C16H26FN3O and a molecular weight of 295.40 g/mol. Its IUPAC name is 2-[3-fluoro-5-(4-methyl-1,4-diazepan-1-yl)phenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[3-fluoro-5-(4-methyl-1,4-diazepan-1-yl)phenoxy]-N,N-dimethylethanamine
PubChem CID122182206
Molecular FormulaC16H26FN3O
Molecular Weight295.40 g/mol
Exact Mass295.21
IUPAC Name2-[3-fluoro-5-(4-methyl-1,4-diazepan-1-yl)phenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1cc(F)cc(N2CCCN(C)CC2)c1
InChIInChI=1S/C16H26FN3O/c1-18(2)9-10-21-16-12-14(17)11-15(13-16)20-6-4-5-19(3)7-8-20/h11-13H,4-10H2,1-3H3
InChIKeyFYRQSOOBVZIYSD-UHFFFAOYSA-N
XLogP1.91
TPSA18.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-5-(4-methyl-1,4-diazepan-1-yl)phenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[3-fluoro-5-(4-methyl-1,4-diazepan-1-yl)phenoxy]-N,N-dimethylethanamine (CID 122182206) is 2-[3-fluoro-5-(4-methyl-1,4-diazepan-1-yl)phenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[3-fluoro-5-(4-methyl-1,4-diazepan-1-yl)phenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[3-fluoro-5-(4-methyl-1,4-diazepan-1-yl)phenoxy]-N,N-dimethylethanamine is CN(C)CCOc1cc(F)cc(N2CCCN(C)CC2)c1.
What is the InChIKey of 2-[3-fluoro-5-(4-methyl-1,4-diazepan-1-yl)phenoxy]-N,N-dimethylethanamine?
The InChIKey is FYRQSOOBVZIYSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN3O/c1-18(2)9-10-21-16-12-14(17)11-15(13-16)20-6-4-5-19(3)7-8-20/h11-13H,4-10H2,1-3H3.
What are the key properties of 2-[3-fluoro-5-(4-methyl-1,4-diazepan-1-yl)phenoxy]-N,N-dimethylethanamine?
2-[3-fluoro-5-(4-methyl-1,4-diazepan-1-yl)phenoxy]-N,N-dimethylethanamine has a molecular weight of 295.40 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-5-(4-methyl-1,4-diazepan-1-yl)phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 122182206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).