tert-butyl formate;2-(4-piperazin-1-ylphenyl)ethanamine

C17H29N3O2 — CID 174927711

IUPACtert-butyl formate;2-(4-piperazin-1-ylphenyl)ethanamine
SMILESCC(C)(C)OC=O.NCCc1ccc(N2CCNCC2)cc1
InChIInChI=1S/C12H19N3.C5H10O2/c13-6-5-11-1-3-12(4-2-11)15-9-7-14-8-10-15;1-5(2,3)7-4-6/h1-4,14H,5-10,13H2;4H,1-3H3
InChIKeyIFZUNEUFGHDBBN-UHFFFAOYSA-N
MW307.44 g/mol
LogP1.56
Rot. Bonds4

About tert-butyl formate;2-(4-piperazin-1-ylphenyl)ethanamine

tert-butyl formate;2-(4-piperazin-1-ylphenyl)ethanamine (PubChem CID 174927711) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is tert-butyl formate;2-(4-piperazin-1-ylphenyl)ethanamine.

Molecular Properties

Compound Nametert-butyl formate;2-(4-piperazin-1-ylphenyl)ethanamine
PubChem CID174927711
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC Nametert-butyl formate;2-(4-piperazin-1-ylphenyl)ethanamine
SMILESCC(C)(C)OC=O.NCCc1ccc(N2CCNCC2)cc1
InChIInChI=1S/C12H19N3.C5H10O2/c13-6-5-11-1-3-12(4-2-11)15-9-7-14-8-10-15;1-5(2,3)7-4-6/h1-4,14H,5-10,13H2;4H,1-3H3
InChIKeyIFZUNEUFGHDBBN-UHFFFAOYSA-N
XLogP1.56
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;2-(4-piperazin-1-ylphenyl)ethanamine?
The IUPAC name of tert-butyl formate;2-(4-piperazin-1-ylphenyl)ethanamine (CID 174927711) is tert-butyl formate;2-(4-piperazin-1-ylphenyl)ethanamine.
What is the SMILES notation for tert-butyl formate;2-(4-piperazin-1-ylphenyl)ethanamine?
The canonical SMILES for tert-butyl formate;2-(4-piperazin-1-ylphenyl)ethanamine is CC(C)(C)OC=O.NCCc1ccc(N2CCNCC2)cc1.
What is the InChIKey of tert-butyl formate;2-(4-piperazin-1-ylphenyl)ethanamine?
The InChIKey is IFZUNEUFGHDBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3.C5H10O2/c13-6-5-11-1-3-12(4-2-11)15-9-7-14-8-10-15;1-5(2,3)7-4-6/h1-4,14H,5-10,13H2;4H,1-3H3.
What are the key properties of tert-butyl formate;2-(4-piperazin-1-ylphenyl)ethanamine?
tert-butyl formate;2-(4-piperazin-1-ylphenyl)ethanamine has a molecular weight of 307.44 g/mol, XLogP of 1.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;2-(4-piperazin-1-ylphenyl)ethanamine is sourced from PubChem (CID 174927711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).