tert-butyl 4-[3-(aminomethyl)-5-bromophenyl]piperazine-1-carboxylate

C16H24BrN3O2 — CID 102814349

IUPACtert-butyl 4-[3-(aminomethyl)-5-bromophenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(Br)cc(CN)c2)CC1
InChIInChI=1S/C16H24BrN3O2/c1-16(2,3)22-15(21)20-6-4-19(5-7-20)14-9-12(11-18)8-13(17)10-14/h8-10H,4-7,11,18H2,1-3H3
InChIKeyQKNHGBAXXCELCG-UHFFFAOYSA-N
MW370.29 g/mol
LogP2.96
Rot. Bonds2

About tert-butyl 4-[3-(aminomethyl)-5-bromophenyl]piperazine-1-carboxylate

tert-butyl 4-[3-(aminomethyl)-5-bromophenyl]piperazine-1-carboxylate (PubChem CID 102814349) has the molecular formula C16H24BrN3O2 and a molecular weight of 370.29 g/mol. Its IUPAC name is tert-butyl 4-[3-(aminomethyl)-5-bromophenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(aminomethyl)-5-bromophenyl]piperazine-1-carboxylate
PubChem CID102814349
Molecular FormulaC16H24BrN3O2
Molecular Weight370.29 g/mol
Exact Mass369.11
IUPAC Nametert-butyl 4-[3-(aminomethyl)-5-bromophenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(Br)cc(CN)c2)CC1
InChIInChI=1S/C16H24BrN3O2/c1-16(2,3)22-15(21)20-6-4-19(5-7-20)14-9-12(11-18)8-13(17)10-14/h8-10H,4-7,11,18H2,1-3H3
InChIKeyQKNHGBAXXCELCG-UHFFFAOYSA-N
XLogP2.96
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.29
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-bromo-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]boronic acid
CID 53216549
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-[3-(bromomethyl)phenyl]piperazine-1-carboxylate
CID 118989347
tert-butyl 4-[3-amino-4-(aminomethyl)phenyl]piperazine-1-carboxylate
CID 131732196
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 158968618
tert-butyl 4-[4-(aminomethyl)-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 166604259
tert-butyl 4-[4-(aminomethyl)-6-methyl-2-pyridinyl]-1,4-diazepane-1-carboxylate
CID 104969562
tert-butyl 4-(3-bromo-4-chloro-5-ethoxycarbonylphenyl)piperazine-1-carboxylate
CID 15907526
2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 36995546
2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid
CID 155669790
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
tert-butyl 4-(4-bromo-3-fluorophenyl)piperazine-1-carboxylate
CID 67388604

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(aminomethyl)-5-bromophenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(aminomethyl)-5-bromophenyl]piperazine-1-carboxylate (CID 102814349) is tert-butyl 4-[3-(aminomethyl)-5-bromophenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(aminomethyl)-5-bromophenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(aminomethyl)-5-bromophenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(Br)cc(CN)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-(aminomethyl)-5-bromophenyl]piperazine-1-carboxylate?
The InChIKey is QKNHGBAXXCELCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3O2/c1-16(2,3)22-15(21)20-6-4-19(5-7-20)14-9-12(11-18)8-13(17)10-14/h8-10H,4-7,11,18H2,1-3H3.
What are the key properties of tert-butyl 4-[3-(aminomethyl)-5-bromophenyl]piperazine-1-carboxylate?
tert-butyl 4-[3-(aminomethyl)-5-bromophenyl]piperazine-1-carboxylate has a molecular weight of 370.29 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(aminomethyl)-5-bromophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 102814349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).