ethyl 4-[(4-bromophenyl)methylamino]piperidine-1-carboxylate

C15H21BrN2O2 — CID 6456265

IUPACethyl 4-[(4-bromophenyl)methylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NCc2ccc(Br)cc2)CC1
InChIInChI=1S/C15H21BrN2O2/c1-2-20-15(19)18-9-7-14(8-10-18)17-11-12-3-5-13(16)6-4-12/h3-6,14,17H,2,7-11H2,1H3
InChIKeyVBJLHLJHJBXJNV-UHFFFAOYSA-N
MW341.25 g/mol
LogP3.16
Rot. Bonds4

About ethyl 4-[(4-bromophenyl)methylamino]piperidine-1-carboxylate

ethyl 4-[(4-bromophenyl)methylamino]piperidine-1-carboxylate (PubChem CID 6456265) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is ethyl 4-[(4-bromophenyl)methylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(4-bromophenyl)methylamino]piperidine-1-carboxylate
PubChem CID6456265
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Nameethyl 4-[(4-bromophenyl)methylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NCc2ccc(Br)cc2)CC1
InChIInChI=1S/C15H21BrN2O2/c1-2-20-15(19)18-9-7-14(8-10-18)17-11-12-3-5-13(16)6-4-12/h3-6,14,17H,2,7-11H2,1H3
InChIKeyVBJLHLJHJBXJNV-UHFFFAOYSA-N
XLogP3.16
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(4-bromophenyl)methylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[(4-bromophenyl)methylamino]piperidine-1-carboxylate (CID 6456265) is ethyl 4-[(4-bromophenyl)methylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(4-bromophenyl)methylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[(4-bromophenyl)methylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NCc2ccc(Br)cc2)CC1.
What is the InChIKey of ethyl 4-[(4-bromophenyl)methylamino]piperidine-1-carboxylate?
The InChIKey is VBJLHLJHJBXJNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-2-20-15(19)18-9-7-14(8-10-18)17-11-12-3-5-13(16)6-4-12/h3-6,14,17H,2,7-11H2,1H3.
What are the key properties of ethyl 4-[(4-bromophenyl)methylamino]piperidine-1-carboxylate?
ethyl 4-[(4-bromophenyl)methylamino]piperidine-1-carboxylate has a molecular weight of 341.25 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(4-bromophenyl)methylamino]piperidine-1-carboxylate is sourced from PubChem (CID 6456265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).