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

C16H24BrN3O2 — CID 104933456

IUPACtert-butyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(N)cc2Br)CC1
InChIInChI=1S/C16H24BrN3O2/c1-16(2,3)22-15(21)20-8-6-19(7-9-20)11-12-4-5-13(18)10-14(12)17/h4-5,10H,6-9,11,18H2,1-3H3
InChIKeyZJRKRNCOKCDPFI-UHFFFAOYSA-N
MW370.29 g/mol
LogP3.08
Rot. Bonds2

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

tert-butyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate (PubChem CID 104933456) has the molecular formula C16H24BrN3O2 and a molecular weight of 370.29 g/mol. Its IUPAC name is tert-butyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate
PubChem CID104933456
Molecular FormulaC16H24BrN3O2
Molecular Weight370.29 g/mol
Exact Mass369.11
IUPAC Nametert-butyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(N)cc2Br)CC1
InChIInChI=1S/C16H24BrN3O2/c1-16(2,3)22-15(21)20-8-6-19(7-9-20)11-12-4-5-13(18)10-14(12)17/h4-5,10H,6-9,11,18H2,1-3H3
InChIKeyZJRKRNCOKCDPFI-UHFFFAOYSA-N
XLogP3.08
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 ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate
CID 107876825
tert-butyl 4-[(5-amino-2-hydroxyphenyl)methyl]piperazine-1-carboxylate
CID 104933485
tert-butyl 4-[(5-amino-2-methylphenyl)methyl]piperazine-1-carboxylate
CID 68628215
tert-butyl 4-[(2-bromo-4-ethoxyphenyl)methyl]piperazine-1-carboxylate
CID 172647948
tert-butyl 4-[(2-amino-5-fluorophenyl)methyl]piperazine-1-carboxylate
CID 104933477
tert-butyl 4-[(4-aminophenyl)methyl]-1,4-diazepane-1-carboxylate
CID 104933433
azetidine;tert-butyl 4-[[2-(azetidin-1-yl)-4-chlorophenyl]methyl]piperazine-1-carboxylate;tert-butyl 4-[(2-bromo-4-chlorophenyl)methyl]piperazine-1-carboxylate;methane
CID 160802155
tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 138608922
tert-butyl 4-[(2-amino-5-cyclopropylphenyl)methyl]piperazine-1-carboxylate
CID 146037472
tert-butyl 4-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 118378621
tritert-butyl 10-(pyren-1-ylmethyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 118169351
2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]-5-(trifluoromethyl)benzoic acid
CID 134348857

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate (CID 104933456) is tert-butyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccc(N)cc2Br)CC1.
What is the InChIKey of tert-butyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate?
The InChIKey is ZJRKRNCOKCDPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3O2/c1-16(2,3)22-15(21)20-8-6-19(7-9-20)11-12-4-5-13(18)10-14(12)17/h4-5,10H,6-9,11,18H2,1-3H3.
What are the key properties of tert-butyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate?
tert-butyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate has a molecular weight of 370.29 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 104933456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).