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

C17H26BrN3O2 — CID 104933462

IUPACtert-butyl 4-[2-amino-1-(2-bromophenyl)ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(CN)c2ccccc2Br)CC1
InChIInChI=1S/C17H26BrN3O2/c1-17(2,3)23-16(22)21-10-8-20(9-11-21)15(12-19)13-6-4-5-7-14(13)18/h4-7,15H,8-12,19H2,1-3H3
InChIKeyBOUBSJXTGZFAAZ-UHFFFAOYSA-N
MW384.32 g/mol
LogP3.00
Rot. Bonds3

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

tert-butyl 4-[2-amino-1-(2-bromophenyl)ethyl]piperazine-1-carboxylate (PubChem CID 104933462) has the molecular formula C17H26BrN3O2 and a molecular weight of 384.32 g/mol. Its IUPAC name is tert-butyl 4-[2-amino-1-(2-bromophenyl)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-amino-1-(2-bromophenyl)ethyl]piperazine-1-carboxylate
PubChem CID104933462
Molecular FormulaC17H26BrN3O2
Molecular Weight384.32 g/mol
Exact Mass383.12
IUPAC Nametert-butyl 4-[2-amino-1-(2-bromophenyl)ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(CN)c2ccccc2Br)CC1
InChIInChI=1S/C17H26BrN3O2/c1-17(2,3)23-16(22)21-10-8-20(9-11-21)15(12-19)13-6-4-5-7-14(13)18/h4-7,15H,8-12,19H2,1-3H3
InChIKeyBOUBSJXTGZFAAZ-UHFFFAOYSA-N
XLogP3.00
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.32
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[(1R)-2-amino-1-phenylethyl]piperazine-1-carboxylate
CID 51623312
tert-butyl 4-[1-(2-bromophenyl)ethyl]piperazine-1-carboxylate
CID 169409829
tert-butyl 4-[(1S)-2-amino-1-(4-bromophenyl)ethyl]piperazine-1-carboxylate
CID 28703969
tert-butyl 4-[2-amino-1-(furan-2-yl)ethyl]piperazine-1-carboxylate
CID 82020206
tert-butyl 4-[(1R)-2-amino-1-(4-methoxyphenyl)ethyl]piperazine-1-carboxylate
CID 28703897
tert-butyl 4-[2-acetamido-1-(2-chlorophenyl)ethyl]piperazine-1-carboxylate
CID 58786608
tert-butyl 4-(3-hydroxy-1-phenylpropyl)piperazine-1-carboxylate
CID 142661174
tert-butyl 4-[2-amino-1-(5-methylfuran-2-yl)ethyl]-1,4-diazepane-1-carboxylate
CID 104933454
N-[[1-[2-amino-1-(2-bromophenyl)ethyl]piperidin-4-yl]methyl]acetamide
CID 102736044
tert-butyl 4-[[(1S)-1-(2-bromophenyl)ethyl]amino]azepane-1-carboxylate
CID 113361622
tert-butyl 4-[2-(diethylamino)-1-[2-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
CID 58786604
4-O-[(2-bromophenyl)-hydroxymethyl] 1-O-tert-butyl 4-ethylpiperidine-1,4-dicarboxylate
CID 155385231

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-amino-1-(2-bromophenyl)ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-amino-1-(2-bromophenyl)ethyl]piperazine-1-carboxylate (CID 104933462) is tert-butyl 4-[2-amino-1-(2-bromophenyl)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-amino-1-(2-bromophenyl)ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-amino-1-(2-bromophenyl)ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(CN)c2ccccc2Br)CC1.
What is the InChIKey of tert-butyl 4-[2-amino-1-(2-bromophenyl)ethyl]piperazine-1-carboxylate?
The InChIKey is BOUBSJXTGZFAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrN3O2/c1-17(2,3)23-16(22)21-10-8-20(9-11-21)15(12-19)13-6-4-5-7-14(13)18/h4-7,15H,8-12,19H2,1-3H3.
What are the key properties of tert-butyl 4-[2-amino-1-(2-bromophenyl)ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-amino-1-(2-bromophenyl)ethyl]piperazine-1-carboxylate has a molecular weight of 384.32 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-amino-1-(2-bromophenyl)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 104933462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).