5-bromo-2-[4-(2-methoxyethyl)piperazin-1-yl]aniline

C13H20BrN3O — CID 117013659

IUPAC5-bromo-2-[4-(2-methoxyethyl)piperazin-1-yl]aniline
SMILESCOCCN1CCN(c2ccc(Br)cc2N)CC1
InChIInChI=1S/C13H20BrN3O/c1-18-9-8-16-4-6-17(7-5-16)13-3-2-11(14)10-12(13)15/h2-3,10H,4-9,15H2,1H3
InChIKeyUGQSIWFXCXBXBX-UHFFFAOYSA-N
MW314.23 g/mol
LogP1.80
Rot. Bonds4

About 5-bromo-2-[4-(2-methoxyethyl)piperazin-1-yl]aniline

5-bromo-2-[4-(2-methoxyethyl)piperazin-1-yl]aniline (PubChem CID 117013659) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is 5-bromo-2-[4-(2-methoxyethyl)piperazin-1-yl]aniline.

Molecular Properties

Compound Name5-bromo-2-[4-(2-methoxyethyl)piperazin-1-yl]aniline
PubChem CID117013659
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name5-bromo-2-[4-(2-methoxyethyl)piperazin-1-yl]aniline
SMILESCOCCN1CCN(c2ccc(Br)cc2N)CC1
InChIInChI=1S/C13H20BrN3O/c1-18-9-8-16-4-6-17(7-5-16)13-3-2-11(14)10-12(13)15/h2-3,10H,4-9,15H2,1H3
InChIKeyUGQSIWFXCXBXBX-UHFFFAOYSA-N
XLogP1.80
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(4-pentylpiperazin-1-yl)aniline
CID 117013663
1-(4-bromophenyl)-4-(2-methoxyethyl)piperazine
CID 126963334
4-[4-(2-methoxyethyl)piperazin-1-yl]-3-methylaniline
CID 66617388
5-bromo-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline
CID 62969105
2-(4-benzylpiperazin-1-yl)-5-bromoaniline
CID 11544746
5-chloro-2-methoxy-4-[4-(2-methoxyethyl)piperazin-1-yl]aniline
CID 130270914
1-[2-(3-bromophenyl)ethyl]-4-(2-methoxyethyl)piperazine
CID 86795936
1-(2-amino-4-bromophenyl)piperidin-4-ol
CID 24695126
2-[4-(2-methoxyethyl)piperazin-1-yl]benzamide
CID 91343454
2-[4-(2-ethoxyethyl)piperazin-1-yl]aniline
CID 43384244
5-bromo-2-(4-cyclohexylpiperazin-1-yl)aniline
CID 117013658
1-[4-(2-methoxyethoxy)-2-(trifluoromethyl)phenyl]-4-(2-methoxyethyl)piperazine
CID 23540082

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[4-(2-methoxyethyl)piperazin-1-yl]aniline?
The IUPAC name of 5-bromo-2-[4-(2-methoxyethyl)piperazin-1-yl]aniline (CID 117013659) is 5-bromo-2-[4-(2-methoxyethyl)piperazin-1-yl]aniline.
What is the SMILES notation for 5-bromo-2-[4-(2-methoxyethyl)piperazin-1-yl]aniline?
The canonical SMILES for 5-bromo-2-[4-(2-methoxyethyl)piperazin-1-yl]aniline is COCCN1CCN(c2ccc(Br)cc2N)CC1.
What is the InChIKey of 5-bromo-2-[4-(2-methoxyethyl)piperazin-1-yl]aniline?
The InChIKey is UGQSIWFXCXBXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-18-9-8-16-4-6-17(7-5-16)13-3-2-11(14)10-12(13)15/h2-3,10H,4-9,15H2,1H3.
What are the key properties of 5-bromo-2-[4-(2-methoxyethyl)piperazin-1-yl]aniline?
5-bromo-2-[4-(2-methoxyethyl)piperazin-1-yl]aniline has a molecular weight of 314.23 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[4-(2-methoxyethyl)piperazin-1-yl]aniline is sourced from PubChem (CID 117013659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).