tert-butyl 4-(4-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate

C16H25N3O3 — CID 118164545

IUPACtert-butyl 4-(4-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(N)cc2)CC1CO
InChIInChI=1S/C16H25N3O3/c1-16(2,3)22-15(21)19-9-8-18(10-14(19)11-20)13-6-4-12(17)5-7-13/h4-7,14,20H,8-11,17H2,1-3H3
InChIKeyPNVBSYLZLXGBJE-UHFFFAOYSA-N
MW307.39 g/mol
LogP1.69
Rot. Bonds2

About tert-butyl 4-(4-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate

tert-butyl 4-(4-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate (PubChem CID 118164545) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is tert-butyl 4-(4-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate
PubChem CID118164545
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Nametert-butyl 4-(4-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(N)cc2)CC1CO
InChIInChI=1S/C16H25N3O3/c1-16(2,3)22-15(21)19-9-8-18(10-14(19)11-20)13-6-4-12(17)5-7-13/h4-7,14,20H,8-11,17H2,1-3H3
InChIKeyPNVBSYLZLXGBJE-UHFFFAOYSA-N
XLogP1.69
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 ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(2-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate
CID 166597356
tert-butyl 4-(4-aminophenyl)-2-(difluoromethyl)piperazine-1-carboxylate
CID 145440850
tert-butyl 4-(3-bromo-4-methoxyphenyl)-2-(hydroxymethyl)piperazine-1-carboxylate
CID 171062856
tert-butyl (2R)-4-(4-bromophenyl)-2-ethylpiperazine-1-carboxylate
CID 174086040
tert-butyl 2-(hydroxymethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;1-O-tert-butyl 2-O-methyl 4-(4-nitrophenyl)piperazine-1,2-dicarboxylate
CID 158163058
4-[3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 75088558
4-[(3R)-3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 45073035
tert-butyl (2S)-4-(4-aminophenyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methyl-4-(4-nitrophenyl)piperazine-1-carboxylate;sulfane
CID 162058043
2-bromo-1-[(2R)-4-(4-bromophenyl)-2-(hydroxymethyl)piperazin-1-yl]-2-methylpropan-1-one
CID 170554925
tert-butyl 2-(hydroxymethyl)-4-prop-2-enoylpiperazine-1-carboxylate
CID 175251885
tert-butyl 1-(4-aminophenyl)pyrrolidine-3-carboxylate
CID 142654201
tert-butyl (2R)-4-[(6S)-6-amino-5,6,7,8-tetrahydronaphthalen-2-yl]-2-ethylpiperazine-1-carboxylate
CID 174086038

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate (CID 118164545) is tert-butyl 4-(4-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(N)cc2)CC1CO.
What is the InChIKey of tert-butyl 4-(4-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate?
The InChIKey is PNVBSYLZLXGBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-16(2,3)22-15(21)19-9-8-18(10-14(19)11-20)13-6-4-12(17)5-7-13/h4-7,14,20H,8-11,17H2,1-3H3.
What are the key properties of tert-butyl 4-(4-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate?
tert-butyl 4-(4-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate has a molecular weight of 307.39 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate is sourced from PubChem (CID 118164545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).