3-[2-(4-tert-butylpiperazin-1-yl)ethyl]aniline

C16H27N3 — CID 65349893

IUPAC3-[2-(4-tert-butylpiperazin-1-yl)ethyl]aniline
SMILESCC(C)(C)N1CCN(CCc2cccc(N)c2)CC1
InChIInChI=1S/C16H27N3/c1-16(2,3)19-11-9-18(10-12-19)8-7-14-5-4-6-15(17)13-14/h4-6,13H,7-12,17H2,1-3H3
InChIKeyNSYDQCVGILTUBS-UHFFFAOYSA-N
MW261.41 g/mol
LogP2.23
Rot. Bonds3

About 3-[2-(4-tert-butylpiperazin-1-yl)ethyl]aniline

3-[2-(4-tert-butylpiperazin-1-yl)ethyl]aniline (PubChem CID 65349893) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is 3-[2-(4-tert-butylpiperazin-1-yl)ethyl]aniline.

Molecular Properties

Compound Name3-[2-(4-tert-butylpiperazin-1-yl)ethyl]aniline
PubChem CID65349893
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC Name3-[2-(4-tert-butylpiperazin-1-yl)ethyl]aniline
SMILESCC(C)(C)N1CCN(CCc2cccc(N)c2)CC1
InChIInChI=1S/C16H27N3/c1-16(2,3)19-11-9-18(10-12-19)8-7-14-5-4-6-15(17)13-14/h4-6,13H,7-12,17H2,1-3H3
InChIKeyNSYDQCVGILTUBS-UHFFFAOYSA-N
XLogP2.23
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-4-(2-phenylethyl)piperazine
CID 21132134
3-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]aniline
CID 65349890
3-[2-(4-benzylpiperazin-1-yl)ethyl]aniline
CID 28720911
3-(2-piperazin-1-ylethyl)aniline
CID 82071066
3-[3-(4-propylpiperazin-1-yl)propyl]aniline
CID 115341726
3-[2-(4-ethoxypiperidin-1-yl)ethyl]aniline
CID 65350223
3-[2-(4-propylazepan-1-yl)ethyl]aniline
CID 65348196
3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]aniline
CID 115341733
3-[4-(azepan-1-yl)butyl]aniline
CID 94266670
3-[3-(4-methylpiperidin-1-yl)propyl]aniline
CID 28721152
3-[3-(4-ethylpiperidin-1-yl)propyl]aniline
CID 113290630
3-[3-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propyl]aniline
CID 115342167

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-tert-butylpiperazin-1-yl)ethyl]aniline?
The IUPAC name of 3-[2-(4-tert-butylpiperazin-1-yl)ethyl]aniline (CID 65349893) is 3-[2-(4-tert-butylpiperazin-1-yl)ethyl]aniline.
What is the SMILES notation for 3-[2-(4-tert-butylpiperazin-1-yl)ethyl]aniline?
The canonical SMILES for 3-[2-(4-tert-butylpiperazin-1-yl)ethyl]aniline is CC(C)(C)N1CCN(CCc2cccc(N)c2)CC1.
What is the InChIKey of 3-[2-(4-tert-butylpiperazin-1-yl)ethyl]aniline?
The InChIKey is NSYDQCVGILTUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3/c1-16(2,3)19-11-9-18(10-12-19)8-7-14-5-4-6-15(17)13-14/h4-6,13H,7-12,17H2,1-3H3.
What are the key properties of 3-[2-(4-tert-butylpiperazin-1-yl)ethyl]aniline?
3-[2-(4-tert-butylpiperazin-1-yl)ethyl]aniline has a molecular weight of 261.41 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-tert-butylpiperazin-1-yl)ethyl]aniline is sourced from PubChem (CID 65349893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).