tert-butyl 4-[2-(butylamino)ethyl]piperazine-1-carboxylate

C15H31N3O2 — CID 107243538

IUPACtert-butyl 4-[2-(butylamino)ethyl]piperazine-1-carboxylate
SMILESCCCCNCCN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H31N3O2/c1-5-6-7-16-8-9-17-10-12-18(13-11-17)14(19)20-15(2,3)4/h16H,5-13H2,1-4H3
InChIKeyZCRLOKRCNITOOG-UHFFFAOYSA-N
MW285.43 g/mol
LogP1.93
Rot. Bonds6

About tert-butyl 4-[2-(butylamino)ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-(butylamino)ethyl]piperazine-1-carboxylate (PubChem CID 107243538) has the molecular formula C15H31N3O2 and a molecular weight of 285.43 g/mol. Its IUPAC name is tert-butyl 4-[2-(butylamino)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(butylamino)ethyl]piperazine-1-carboxylate
PubChem CID107243538
Molecular FormulaC15H31N3O2
Molecular Weight285.43 g/mol
Exact Mass285.24
IUPAC Nametert-butyl 4-[2-(butylamino)ethyl]piperazine-1-carboxylate
SMILESCCCCNCCN1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H31N3O2/c1-5-6-7-16-8-9-17-10-12-18(13-11-17)14(19)20-15(2,3)4/h16H,5-13H2,1-4H3
InChIKeyZCRLOKRCNITOOG-UHFFFAOYSA-N
XLogP1.93
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[2-(pentylamino)ethyl]piperazine-1-carboxylate
CID 103916751
tert-butyl 4-[2-(ethylamino)ethyl]piperazine-1-carboxylate
CID 107243537
tert-butyl 4-[2-[(N-butyl-N'-methylcarbamimidoyl)amino]ethyl]piperazine-1-carboxylate;hydroiodide
CID 111152269
tert-butyl 4-[2-(cyclobutylmethylamino)ethyl]piperazine-1-carboxylate
CID 107243510
tert-butyl 4-[3-(2-ethylbutylamino)propyl]piperazine-1-carboxylate
CID 107243487
tert-butyl 4-[2-(ethoxycarbonylamino)ethyl]piperazine-1-carboxylate
CID 110397582
tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate
CID 15946517
tert-butyl 4-(3,3-dimethylbutyl)piperazine-1-carboxylate;ethane
CID 143188940
tert-butyl 3-(butylaminomethyl)azetidine-1-carboxylate
CID 71304630
tert-butyl 4-ethylpiperazine-1-carboxylate
CID 21224793
tert-butyl 4-[3-(cyclopropylamino)propyl]piperazine-1-carboxylate
CID 107243480
tert-butyl 4-[(pentylamino)methyl]piperidine-1-carboxylate
CID 79697806

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(butylamino)ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(butylamino)ethyl]piperazine-1-carboxylate (CID 107243538) is tert-butyl 4-[2-(butylamino)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(butylamino)ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(butylamino)ethyl]piperazine-1-carboxylate is CCCCNCCN1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[2-(butylamino)ethyl]piperazine-1-carboxylate?
The InChIKey is ZCRLOKRCNITOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O2/c1-5-6-7-16-8-9-17-10-12-18(13-11-17)14(19)20-15(2,3)4/h16H,5-13H2,1-4H3.
What are the key properties of tert-butyl 4-[2-(butylamino)ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(butylamino)ethyl]piperazine-1-carboxylate has a molecular weight of 285.43 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(butylamino)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 107243538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).