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

C15H24FN3O — CID 122182203

IUPAC2-[3-(1,4-diazepan-1-yl)-5-fluorophenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1cc(F)cc(N2CCCNCC2)c1
InChIInChI=1S/C15H24FN3O/c1-18(2)8-9-20-15-11-13(16)10-14(12-15)19-6-3-4-17-5-7-19/h10-12,17H,3-9H2,1-2H3
InChIKeyDYHLEGORWVSSIK-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.57
Rot. Bonds5

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

2-[3-(1,4-diazepan-1-yl)-5-fluorophenoxy]-N,N-dimethylethanamine (PubChem CID 122182203) has the molecular formula C15H24FN3O and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-[3-(1,4-diazepan-1-yl)-5-fluorophenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[3-(1,4-diazepan-1-yl)-5-fluorophenoxy]-N,N-dimethylethanamine
PubChem CID122182203
Molecular FormulaC15H24FN3O
Molecular Weight281.38 g/mol
Exact Mass281.19
IUPAC Name2-[3-(1,4-diazepan-1-yl)-5-fluorophenoxy]-N,N-dimethylethanamine
SMILESCN(C)CCOc1cc(F)cc(N2CCCNCC2)c1
InChIInChI=1S/C15H24FN3O/c1-18(2)8-9-20-15-11-13(16)10-14(12-15)19-6-3-4-17-5-7-19/h10-12,17H,3-9H2,1-2H3
InChIKeyDYHLEGORWVSSIK-UHFFFAOYSA-N
XLogP1.57
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(3,3,3-trifluoropropoxy)phenyl]-1,4-diazepane
CID 64565536
1-[4-(2-fluoroethoxy)phenyl]-1,4-diazepane
CID 80693994
ethane;1-(4-fluorophenyl)-1,4-diazepane
CID 168950071
N,N-dimethyl-2-[(5-pyrrolidin-1-yl-3-pyridinyl)oxy]ethanamine
CID 122182214
1-(3-ethyl-5-fluorophenyl)piperazine
CID 84780261
1-[2-fluoro-4-(3-methylbutoxy)phenyl]-1,4-diazepane
CID 65201837
1-[4-(methoxymethoxy)phenyl]-1,4-diazepane
CID 65364808
N-[2-(3-bromo-5-fluorophenoxy)ethyl]-N-methylpiperidin-4-amine
CID 120965903
2-[2-(3-bromo-5-fluorophenoxy)ethyl-methylamino]-1-piperazin-1-ylethanone
CID 120965945
1-[5-(3-methoxy-3-methylbutoxy)-3-pyridinyl]-1,4-diazepane
CID 103036448
N,N-dimethyl-2-(4-morpholin-4-ylphenoxy)ethanamine
CID 82538142
1-(5-butoxy-3-pyridinyl)-1,5-diazocane
CID 11494630

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,4-diazepan-1-yl)-5-fluorophenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[3-(1,4-diazepan-1-yl)-5-fluorophenoxy]-N,N-dimethylethanamine (CID 122182203) is 2-[3-(1,4-diazepan-1-yl)-5-fluorophenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[3-(1,4-diazepan-1-yl)-5-fluorophenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[3-(1,4-diazepan-1-yl)-5-fluorophenoxy]-N,N-dimethylethanamine is CN(C)CCOc1cc(F)cc(N2CCCNCC2)c1.
What is the InChIKey of 2-[3-(1,4-diazepan-1-yl)-5-fluorophenoxy]-N,N-dimethylethanamine?
The InChIKey is DYHLEGORWVSSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24FN3O/c1-18(2)8-9-20-15-11-13(16)10-14(12-15)19-6-3-4-17-5-7-19/h10-12,17H,3-9H2,1-2H3.
What are the key properties of 2-[3-(1,4-diazepan-1-yl)-5-fluorophenoxy]-N,N-dimethylethanamine?
2-[3-(1,4-diazepan-1-yl)-5-fluorophenoxy]-N,N-dimethylethanamine has a molecular weight of 281.38 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,4-diazepan-1-yl)-5-fluorophenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 122182203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).