tert-butyl 4-[(5-amino-2-hydroxyphenyl)methyl]piperazine-1-carboxylate

C16H25N3O3 — CID 104933485

IUPACtert-butyl 4-[(5-amino-2-hydroxyphenyl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cc(N)ccc2O)CC1
InChIInChI=1S/C16H25N3O3/c1-16(2,3)22-15(21)19-8-6-18(7-9-19)11-12-10-13(17)4-5-14(12)20/h4-5,10,20H,6-9,11,17H2,1-3H3
InChIKeyYPZKWFZIGHTFMK-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.03
Rot. Bonds2

About tert-butyl 4-[(5-amino-2-hydroxyphenyl)methyl]piperazine-1-carboxylate

tert-butyl 4-[(5-amino-2-hydroxyphenyl)methyl]piperazine-1-carboxylate (PubChem CID 104933485) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is tert-butyl 4-[(5-amino-2-hydroxyphenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5-amino-2-hydroxyphenyl)methyl]piperazine-1-carboxylate
PubChem CID104933485
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Nametert-butyl 4-[(5-amino-2-hydroxyphenyl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cc(N)ccc2O)CC1
InChIInChI=1S/C16H25N3O3/c1-16(2,3)22-15(21)19-8-6-18(7-9-19)11-12-10-13(17)4-5-14(12)20/h4-5,10,20H,6-9,11,17H2,1-3H3
InChIKeyYPZKWFZIGHTFMK-UHFFFAOYSA-N
XLogP2.03
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[(5-amino-2-methylphenyl)methyl]piperazine-1-carboxylate
CID 68628215
tert-butyl 4-[(4-amino-2-bromophenyl)methyl]piperazine-1-carboxylate
CID 104933456
1-[4-[(5-amino-2-hydroxyphenyl)methyl]piperazin-1-yl]ethanone
CID 43375641
tert-butyl 4-[[2-hydroxy-5-(2-methoxy-2-oxoethyl)phenyl]methyl]piperazine-1-carboxylate
CID 68844226
1-[4-[(5-amino-2-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 55004194
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
tert-butyl 4-[(2-amino-5-cyclopropylphenyl)methyl]piperazine-1-carboxylate
CID 146037472
4-amino-2-(azetidin-1-ylmethyl)phenol
CID 130546739
tert-butyl 4-[(4-amino-2-pyridinyl)methyl]piperazine-1-carboxylate;3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-methylaniline
CID 68628697
tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 138608922
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-amino-2-hydroxyphenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5-amino-2-hydroxyphenyl)methyl]piperazine-1-carboxylate (CID 104933485) is tert-butyl 4-[(5-amino-2-hydroxyphenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5-amino-2-hydroxyphenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5-amino-2-hydroxyphenyl)methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2cc(N)ccc2O)CC1.
What is the InChIKey of tert-butyl 4-[(5-amino-2-hydroxyphenyl)methyl]piperazine-1-carboxylate?
The InChIKey is YPZKWFZIGHTFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-16(2,3)22-15(21)19-8-6-18(7-9-19)11-12-10-13(17)4-5-14(12)20/h4-5,10,20H,6-9,11,17H2,1-3H3.
What are the key properties of tert-butyl 4-[(5-amino-2-hydroxyphenyl)methyl]piperazine-1-carboxylate?
tert-butyl 4-[(5-amino-2-hydroxyphenyl)methyl]piperazine-1-carboxylate has a molecular weight of 307.39 g/mol, XLogP of 2.03, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-amino-2-hydroxyphenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 104933485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).