tert-butyl 4-(3-amino-5-bromophenyl)piperazine-1-carboxylate

C15H22BrN3O2 — CID 155822044

IUPACtert-butyl 4-(3-amino-5-bromophenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(N)cc(Br)c2)CC1
InChIInChI=1S/C15H22BrN3O2/c1-15(2,3)21-14(20)19-6-4-18(5-7-19)13-9-11(16)8-12(17)10-13/h8-10H,4-7,17H2,1-3H3
InChIKeyCUPNSKVYYURMFS-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.09
Rot. Bonds1

About tert-butyl 4-(3-amino-5-bromophenyl)piperazine-1-carboxylate

tert-butyl 4-(3-amino-5-bromophenyl)piperazine-1-carboxylate (PubChem CID 155822044) has the molecular formula C15H22BrN3O2 and a molecular weight of 356.26 g/mol. Its IUPAC name is tert-butyl 4-(3-amino-5-bromophenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-amino-5-bromophenyl)piperazine-1-carboxylate
PubChem CID155822044
Molecular FormulaC15H22BrN3O2
Molecular Weight356.26 g/mol
Exact Mass355.09
IUPAC Nametert-butyl 4-(3-amino-5-bromophenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(N)cc(Br)c2)CC1
InChIInChI=1S/C15H22BrN3O2/c1-15(2,3)21-14(20)19-6-4-18(5-7-19)13-9-11(16)8-12(17)10-13/h8-10H,4-7,17H2,1-3H3
InChIKeyCUPNSKVYYURMFS-UHFFFAOYSA-N
XLogP3.09
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-amino-5-bromophenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-amino-5-bromophenyl)piperazine-1-carboxylate (CID 155822044) is tert-butyl 4-(3-amino-5-bromophenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-amino-5-bromophenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-amino-5-bromophenyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(N)cc(Br)c2)CC1.
What is the InChIKey of tert-butyl 4-(3-amino-5-bromophenyl)piperazine-1-carboxylate?
The InChIKey is CUPNSKVYYURMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O2/c1-15(2,3)21-14(20)19-6-4-18(5-7-19)13-9-11(16)8-12(17)10-13/h8-10H,4-7,17H2,1-3H3.
What are the key properties of tert-butyl 4-(3-amino-5-bromophenyl)piperazine-1-carboxylate?
tert-butyl 4-(3-amino-5-bromophenyl)piperazine-1-carboxylate has a molecular weight of 356.26 g/mol, XLogP of 3.09, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-amino-5-bromophenyl)piperazine-1-carboxylate is sourced from PubChem (CID 155822044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).