ethyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate

C14H20BrN3O2 — CID 107876825

IUPACethyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2ccc(N)cc2Br)CC1
InChIInChI=1S/C14H20BrN3O2/c1-2-20-14(19)18-7-5-17(6-8-18)10-11-3-4-12(16)9-13(11)15/h3-4,9H,2,5-8,10,16H2,1H3
InChIKeyUYHHBEXWHLJXAV-UHFFFAOYSA-N
MW342.24 g/mol
LogP2.31
Rot. Bonds3

About ethyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate

ethyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate (PubChem CID 107876825) has the molecular formula C14H20BrN3O2 and a molecular weight of 342.24 g/mol. Its IUPAC name is ethyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate
PubChem CID107876825
Molecular FormulaC14H20BrN3O2
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC Nameethyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2ccc(N)cc2Br)CC1
InChIInChI=1S/C14H20BrN3O2/c1-2-20-14(19)18-7-5-17(6-8-18)10-11-3-4-12(16)9-13(11)15/h3-4,9H,2,5-8,10,16H2,1H3
InChIKeyUYHHBEXWHLJXAV-UHFFFAOYSA-N
XLogP2.31
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 52.31
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 ethyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate (CID 107876825) is ethyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2ccc(N)cc2Br)CC1.
What is the InChIKey of ethyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate?
The InChIKey is UYHHBEXWHLJXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O2/c1-2-20-14(19)18-7-5-17(6-8-18)10-11-3-4-12(16)9-13(11)15/h3-4,9H,2,5-8,10,16H2,1H3.
What are the key properties of ethyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate?
ethyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate has a molecular weight of 342.24 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 107876825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).