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

C16H25N3O3 — CID 166597356

IUPACtert-butyl 4-(2-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1CO
InChIInChI=1S/C16H25N3O3/c1-16(2,3)22-15(21)19-9-8-18(10-12(19)11-20)14-7-5-4-6-13(14)17/h4-7,12,20H,8-11,17H2,1-3H3
InChIKeyXKVXVUMDPOYTMP-UHFFFAOYSA-N
MW307.39 g/mol
LogP1.69
Rot. Bonds2

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

tert-butyl 4-(2-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate (PubChem CID 166597356) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is tert-butyl 4-(2-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate
PubChem CID166597356
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Nametert-butyl 4-(2-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1CO
InChIInChI=1S/C16H25N3O3/c1-16(2,3)22-15(21)19-9-8-18(10-12(19)11-20)14-7-5-4-6-13(14)17/h4-7,12,20H,8-11,17H2,1-3H3
InChIKeyXKVXVUMDPOYTMP-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': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-(4-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate
CID 118164545
2-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 45073090
2-[(3S)-3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 45073043
methyl 4-(2-aminophenyl)-2-tert-butylpiperazine-1-carboxylate
CID 175146151
tert-butyl 4-(3-bromo-4-methoxyphenyl)-2-(hydroxymethyl)piperazine-1-carboxylate
CID 171062856
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 N-[2-[1-(2-aminophenyl)piperidin-3-yl]ethyl]carbamate
CID 89272020
tert-butyl 7-(2-aminophenyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 89272008
tert-butyl 2-benzyl-4-quinolin-4-ylpiperazine-1-carboxylate
CID 24947264
tert-butyl (2R)-4-(3-amino-4-pyridinyl)-2-methylpiperazine-1-carboxylate;methane
CID 160643676
tert-butyl (2R)-2-(hydroxymethyl)azetidine-1-carboxylate
CID 11074142

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate (CID 166597356) is tert-butyl 4-(2-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccccc2N)CC1CO.
What is the InChIKey of tert-butyl 4-(2-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate?
The InChIKey is XKVXVUMDPOYTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-16(2,3)22-15(21)19-9-8-18(10-12(19)11-20)14-7-5-4-6-13(14)17/h4-7,12,20H,8-11,17H2,1-3H3.
What are the key properties of tert-butyl 4-(2-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate?
tert-butyl 4-(2-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-(2-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate is sourced from PubChem (CID 166597356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).