3-[2-(4-butan-2-ylpiperazin-1-yl)ethoxy]aniline

C16H27N3O — CID 62774777

IUPAC3-[2-(4-butan-2-ylpiperazin-1-yl)ethoxy]aniline
SMILESCCC(C)N1CCN(CCOc2cccc(N)c2)CC1
InChIInChI=1S/C16H27N3O/c1-3-14(2)19-9-7-18(8-10-19)11-12-20-16-6-4-5-15(17)13-16/h4-6,13-14H,3,7-12,17H2,1-2H3
InChIKeyROYDJHGDAMELEQ-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.06
Rot. Bonds6

About 3-[2-(4-butan-2-ylpiperazin-1-yl)ethoxy]aniline

3-[2-(4-butan-2-ylpiperazin-1-yl)ethoxy]aniline (PubChem CID 62774777) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 3-[2-(4-butan-2-ylpiperazin-1-yl)ethoxy]aniline.

Molecular Properties

Compound Name3-[2-(4-butan-2-ylpiperazin-1-yl)ethoxy]aniline
PubChem CID62774777
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name3-[2-(4-butan-2-ylpiperazin-1-yl)ethoxy]aniline
SMILESCCC(C)N1CCN(CCOc2cccc(N)c2)CC1
InChIInChI=1S/C16H27N3O/c1-3-14(2)19-9-7-18(8-10-19)11-12-20-16-6-4-5-15(17)13-16/h4-6,13-14H,3,7-12,17H2,1-2H3
InChIKeyROYDJHGDAMELEQ-UHFFFAOYSA-N
XLogP2.06
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.06
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

4-[2-(4-butan-2-ylpiperazin-1-yl)ethoxy]aniline
CID 62774580
3-[2-(4-propylpiperazin-1-yl)ethoxy]aniline
CID 43174249
[4-[2-(4-butan-2-ylpiperazin-1-yl)ethoxy]phenyl]methanamine
CID 62775375
4-[3-(4-butan-2-ylpiperazin-1-yl)propoxy]aniline
CID 62774979
3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]aniline
CID 43581101
1-(3-aminophenoxy)-3-(4-propylpiperazin-1-yl)propan-2-ol
CID 43364505
3-[2-(3-tert-butylazetidin-1-yl)ethoxy]aniline
CID 79677306
1-ethyl-4-[2-(3-propoxyphenoxy)ethyl]piperazine
CID 2215919
1-butan-2-yl-4-(2-methoxyethyl)piperazine
CID 147045580
1-methyl-4-[2-(3-propan-2-ylphenoxy)ethyl]piperazine
CID 59135331
3-[2-methyl-3-(4-methylpiperazin-1-yl)propoxy]aniline
CID 82036982
N-ethyl-1-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]ethanamine
CID 82888041

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-butan-2-ylpiperazin-1-yl)ethoxy]aniline?
The IUPAC name of 3-[2-(4-butan-2-ylpiperazin-1-yl)ethoxy]aniline (CID 62774777) is 3-[2-(4-butan-2-ylpiperazin-1-yl)ethoxy]aniline.
What is the SMILES notation for 3-[2-(4-butan-2-ylpiperazin-1-yl)ethoxy]aniline?
The canonical SMILES for 3-[2-(4-butan-2-ylpiperazin-1-yl)ethoxy]aniline is CCC(C)N1CCN(CCOc2cccc(N)c2)CC1.
What is the InChIKey of 3-[2-(4-butan-2-ylpiperazin-1-yl)ethoxy]aniline?
The InChIKey is ROYDJHGDAMELEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-3-14(2)19-9-7-18(8-10-19)11-12-20-16-6-4-5-15(17)13-16/h4-6,13-14H,3,7-12,17H2,1-2H3.
What are the key properties of 3-[2-(4-butan-2-ylpiperazin-1-yl)ethoxy]aniline?
3-[2-(4-butan-2-ylpiperazin-1-yl)ethoxy]aniline has a molecular weight of 277.41 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-butan-2-ylpiperazin-1-yl)ethoxy]aniline is sourced from PubChem (CID 62774777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).