tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate

C15H23N3O2 — CID 11011301

IUPACtert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(N)cc2)CC1
InChIInChI=1S/C15H23N3O2/c1-15(2,3)20-14(19)18-10-8-17(9-11-18)13-6-4-12(16)5-7-13/h4-7H,8-11,16H2,1-3H3
InChIKeyRXFHRKPNLPBDGE-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.33
Rot. Bonds1

About tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate

tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate (PubChem CID 11011301) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate
PubChem CID11011301
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Nametert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(N)cc2)CC1
InChIInChI=1S/C15H23N3O2/c1-15(2,3)20-14(19)18-10-8-17(9-11-18)13-6-4-12(16)5-7-13/h4-7H,8-11,16H2,1-3H3
InChIKeyRXFHRKPNLPBDGE-UHFFFAOYSA-N
XLogP2.33
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate (CID 11011301) is tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(N)cc2)CC1.
What is the InChIKey of tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate?
The InChIKey is RXFHRKPNLPBDGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-15(2,3)20-14(19)18-10-8-17(9-11-18)13-6-4-12(16)5-7-13/h4-7H,8-11,16H2,1-3H3.
What are the key properties of tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate?
tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate has a molecular weight of 277.37 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate is sourced from PubChem (CID 11011301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).