4-ethoxy-5-fluoro-2-(4-methyl-1,4-diazepan-1-yl)aniline

C14H22FN3O — CID 55217819

IUPAC4-ethoxy-5-fluoro-2-(4-methyl-1,4-diazepan-1-yl)aniline
SMILESCCOc1cc(N2CCCN(C)CC2)c(N)cc1F
InChIInChI=1S/C14H22FN3O/c1-3-19-14-10-13(12(16)9-11(14)15)18-6-4-5-17(2)7-8-18/h9-10H,3-8,16H2,1-2H3
InChIKeyKUMINWXTCURFGD-UHFFFAOYSA-N
MW267.35 g/mol
LogP1.95
Rot. Bonds3

About 4-ethoxy-5-fluoro-2-(4-methyl-1,4-diazepan-1-yl)aniline

4-ethoxy-5-fluoro-2-(4-methyl-1,4-diazepan-1-yl)aniline (PubChem CID 55217819) has the molecular formula C14H22FN3O and a molecular weight of 267.35 g/mol. Its IUPAC name is 4-ethoxy-5-fluoro-2-(4-methyl-1,4-diazepan-1-yl)aniline.

Molecular Properties

Compound Name4-ethoxy-5-fluoro-2-(4-methyl-1,4-diazepan-1-yl)aniline
PubChem CID55217819
Molecular FormulaC14H22FN3O
Molecular Weight267.35 g/mol
Exact Mass267.17
IUPAC Name4-ethoxy-5-fluoro-2-(4-methyl-1,4-diazepan-1-yl)aniline
SMILESCCOc1cc(N2CCCN(C)CC2)c(N)cc1F
InChIInChI=1S/C14H22FN3O/c1-3-19-14-10-13(12(16)9-11(14)15)18-6-4-5-17(2)7-8-18/h9-10H,3-8,16H2,1-2H3
InChIKeyKUMINWXTCURFGD-UHFFFAOYSA-N
XLogP1.95
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-5-fluoro-2-(4-methyl-1,4-diazepan-1-yl)aniline?
The IUPAC name of 4-ethoxy-5-fluoro-2-(4-methyl-1,4-diazepan-1-yl)aniline (CID 55217819) is 4-ethoxy-5-fluoro-2-(4-methyl-1,4-diazepan-1-yl)aniline.
What is the SMILES notation for 4-ethoxy-5-fluoro-2-(4-methyl-1,4-diazepan-1-yl)aniline?
The canonical SMILES for 4-ethoxy-5-fluoro-2-(4-methyl-1,4-diazepan-1-yl)aniline is CCOc1cc(N2CCCN(C)CC2)c(N)cc1F.
What is the InChIKey of 4-ethoxy-5-fluoro-2-(4-methyl-1,4-diazepan-1-yl)aniline?
The InChIKey is KUMINWXTCURFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O/c1-3-19-14-10-13(12(16)9-11(14)15)18-6-4-5-17(2)7-8-18/h9-10H,3-8,16H2,1-2H3.
What are the key properties of 4-ethoxy-5-fluoro-2-(4-methyl-1,4-diazepan-1-yl)aniline?
4-ethoxy-5-fluoro-2-(4-methyl-1,4-diazepan-1-yl)aniline has a molecular weight of 267.35 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-5-fluoro-2-(4-methyl-1,4-diazepan-1-yl)aniline is sourced from PubChem (CID 55217819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).