3-(4-tert-butylpiperazin-1-yl)-5-ethoxyaniline

C16H27N3O — CID 80730674

IUPAC3-(4-tert-butylpiperazin-1-yl)-5-ethoxyaniline
SMILESCCOc1cc(N)cc(N2CCN(C(C)(C)C)CC2)c1
InChIInChI=1S/C16H27N3O/c1-5-20-15-11-13(17)10-14(12-15)18-6-8-19(9-7-18)16(2,3)4/h10-12H,5-9,17H2,1-4H3
InChIKeyUVQXPIKABCWDKT-UHFFFAOYSA-N
MW277.41 g/mol
LogP2.59
Rot. Bonds3

About 3-(4-tert-butylpiperazin-1-yl)-5-ethoxyaniline

3-(4-tert-butylpiperazin-1-yl)-5-ethoxyaniline (PubChem CID 80730674) has the molecular formula C16H27N3O and a molecular weight of 277.41 g/mol. Its IUPAC name is 3-(4-tert-butylpiperazin-1-yl)-5-ethoxyaniline.

Molecular Properties

Compound Name3-(4-tert-butylpiperazin-1-yl)-5-ethoxyaniline
PubChem CID80730674
Molecular FormulaC16H27N3O
Molecular Weight277.41 g/mol
Exact Mass277.22
IUPAC Name3-(4-tert-butylpiperazin-1-yl)-5-ethoxyaniline
SMILESCCOc1cc(N)cc(N2CCN(C(C)(C)C)CC2)c1
InChIInChI=1S/C16H27N3O/c1-5-20-15-11-13(17)10-14(12-15)18-6-8-19(9-7-18)16(2,3)4/h10-12H,5-9,17H2,1-4H3
InChIKeyUVQXPIKABCWDKT-UHFFFAOYSA-N
XLogP2.59
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.59
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

3-ethoxy-5-pyrrolidin-1-ylaniline
CID 80725867
3-ethoxy-5-(4-propan-2-ylpiperidin-1-yl)aniline
CID 103505085
3-ethoxy-5-(4-ethylpiperidin-1-yl)aniline
CID 80731205
2-[4-(3-amino-5-ethoxyphenyl)-1,4-diazepan-1-yl]ethanol
CID 107213906
3-ethoxy-5-(3,4,5-trimethylpiperazin-1-yl)aniline
CID 114543034
3,5-diethoxyaniline
CID 22605063
4-(3-amino-5-ethoxyphenyl)-1-methyl-1,4-diazepan-2-one
CID 102888295
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-5-ethoxyaniline
CID 80735103
3-(4-cyclopropylpiperazin-1-yl)-5-propoxyaniline
CID 80727202
3-(4-ethoxypiperidin-1-yl)-5-propoxyaniline
CID 80731611
3-methoxy-5-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]aniline
CID 80734647
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-5-ethoxyaniline
CID 80730850

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylpiperazin-1-yl)-5-ethoxyaniline?
The IUPAC name of 3-(4-tert-butylpiperazin-1-yl)-5-ethoxyaniline (CID 80730674) is 3-(4-tert-butylpiperazin-1-yl)-5-ethoxyaniline.
What is the SMILES notation for 3-(4-tert-butylpiperazin-1-yl)-5-ethoxyaniline?
The canonical SMILES for 3-(4-tert-butylpiperazin-1-yl)-5-ethoxyaniline is CCOc1cc(N)cc(N2CCN(C(C)(C)C)CC2)c1.
What is the InChIKey of 3-(4-tert-butylpiperazin-1-yl)-5-ethoxyaniline?
The InChIKey is UVQXPIKABCWDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O/c1-5-20-15-11-13(17)10-14(12-15)18-6-8-19(9-7-18)16(2,3)4/h10-12H,5-9,17H2,1-4H3.
What are the key properties of 3-(4-tert-butylpiperazin-1-yl)-5-ethoxyaniline?
3-(4-tert-butylpiperazin-1-yl)-5-ethoxyaniline has a molecular weight of 277.41 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylpiperazin-1-yl)-5-ethoxyaniline is sourced from PubChem (CID 80730674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).