2-[5-(1,4-diazepan-1-yl)-2,3-difluorophenoxy]-N,N-dimethylethanamine

C15H23F2N3O — CID 122182204

IUPAC2-[5-(1,4-diazepan-1-yl)-2,3-difluorophenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1cc(N2CCCNCC2)cc(F)c1F
InChIInChI=1S/C15H23F2N3O/c1-19(2)8-9-21-14-11-12(10-13(16)15(14)17)20-6-3-4-18-5-7-20/h10-11,18H,3-9H2,1-2H3
InChIKeyVWGXIYOCBYFLTJ-UHFFFAOYSA-N
MW299.37 g/mol
LogP1.70
Rot. Bonds5

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

2-[5-(1,4-diazepan-1-yl)-2,3-difluorophenoxy]-N,N-dimethylethanamine (PubChem CID 122182204) has the molecular formula C15H23F2N3O and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-[5-(1,4-diazepan-1-yl)-2,3-difluorophenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[5-(1,4-diazepan-1-yl)-2,3-difluorophenoxy]-N,N-dimethylethanamine
PubChem CID122182204
Molecular FormulaC15H23F2N3O
Molecular Weight299.37 g/mol
Exact Mass299.18
IUPAC Name2-[5-(1,4-diazepan-1-yl)-2,3-difluorophenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1cc(N2CCCNCC2)cc(F)c1F
InChIInChI=1S/C15H23F2N3O/c1-19(2)8-9-21-14-11-12(10-13(16)15(14)17)20-6-3-4-18-5-7-20/h10-11,18H,3-9H2,1-2H3
InChIKeyVWGXIYOCBYFLTJ-UHFFFAOYSA-N
XLogP1.70
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,4-diazepan-1-yl)-2,3-difluorophenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[5-(1,4-diazepan-1-yl)-2,3-difluorophenoxy]-N,N-dimethylethanamine (CID 122182204) is 2-[5-(1,4-diazepan-1-yl)-2,3-difluorophenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[5-(1,4-diazepan-1-yl)-2,3-difluorophenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[5-(1,4-diazepan-1-yl)-2,3-difluorophenoxy]-N,N-dimethylethanamine is CN(C)CCOc1cc(N2CCCNCC2)cc(F)c1F.
What is the InChIKey of 2-[5-(1,4-diazepan-1-yl)-2,3-difluorophenoxy]-N,N-dimethylethanamine?
The InChIKey is VWGXIYOCBYFLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F2N3O/c1-19(2)8-9-21-14-11-12(10-13(16)15(14)17)20-6-3-4-18-5-7-20/h10-11,18H,3-9H2,1-2H3.
What are the key properties of 2-[5-(1,4-diazepan-1-yl)-2,3-difluorophenoxy]-N,N-dimethylethanamine?
2-[5-(1,4-diazepan-1-yl)-2,3-difluorophenoxy]-N,N-dimethylethanamine has a molecular weight of 299.37 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,4-diazepan-1-yl)-2,3-difluorophenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 122182204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).